material

BiIO
ID:

mp-22987
DOI:

10.17188/1199140

Material Details

Final Magnetic Moment
0.002 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-1.214 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
7.38 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
1.484 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
P4/nmm [129]
Hall
P 4ab 2ab 1ab
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 5036 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.001 16.2
NaCl (mp-22862) <1 0 0> <0 0 1> 0.002 32.5
TiO2 (mp-390) <1 1 0> <1 0 0> 0.004 157.3
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.004 146.0
TiO2 (mp-390) <1 0 0> <1 1 0> 0.004 111.2
ZnO (mp-2133) <0 0 1> <1 1 0> 0.006 55.6
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.007 196.6
KTaO3 (mp-3614) <1 1 1> <1 1 0> 0.007 55.6
NaCl (mp-22862) <1 1 1> <1 0 1> 0.007 170.1
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.007 333.6
LiNbO3 (mp-3731) <1 0 0> <1 0 1> 0.008 297.7
TiO2 (mp-390) <0 0 1> <0 0 1> 0.009 129.8
Al (mp-134) <1 0 0> <0 0 1> 0.014 16.2
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.015 211.0
Al (mp-134) <1 1 1> <1 1 0> 0.016 55.6
C (mp-48) <1 1 0> <1 0 0> 0.019 196.6
ZnO (mp-2133) <1 1 0> <1 1 0> 0.021 278.0
Ni (mp-23) <1 1 0> <1 1 1> 0.023 173.8
CdS (mp-672) <1 0 0> <0 0 1> 0.024 259.6
MgO (mp-1265) <1 1 1> <1 0 1> 0.025 127.6
Cu (mp-30) <1 1 1> <1 1 1> 0.026 289.6
Cu (mp-30) <1 0 0> <0 0 1> 0.027 64.9
MgO (mp-1265) <1 0 0> <0 0 1> 0.028 146.0
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.029 275.2
BN (mp-984) <1 1 1> <1 0 0> 0.029 235.9
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.031 353.8
TiO2 (mp-390) <1 1 1> <1 0 1> 0.032 212.7
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.032 85.1
KCl (mp-23193) <1 0 0> <0 0 1> 0.033 81.1
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.033 166.8
C (mp-66) <1 1 0> <1 0 1> 0.034 212.7
Mg (mp-153) <1 0 0> <1 0 0> 0.038 196.6
CdS (mp-672) <1 0 1> <1 0 0> 0.039 196.6
AlN (mp-661) <1 0 1> <0 0 1> 0.039 194.7
SiC (mp-11714) <1 0 0> <1 0 0> 0.040 157.3
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.042 211.0
Ni (mp-23) <1 1 1> <1 1 0> 0.042 166.8
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.042 127.6
AlN (mp-661) <1 1 0> <1 0 1> 0.043 212.7
C (mp-48) <0 0 1> <1 1 0> 0.044 111.2
ZnSe (mp-1190) <1 1 1> <1 0 1> 0.045 170.1
SiC (mp-11714) <1 1 0> <1 0 1> 0.048 212.7
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.048 275.2
WS2 (mp-224) <1 0 0> <1 0 0> 0.049 275.2
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.049 196.6
SiC (mp-11714) <1 0 1> <1 0 0> 0.049 196.6
Te2W (mp-22693) <1 0 1> <1 0 0> 0.050 196.6
Te2W (mp-22693) <1 0 0> <1 0 0> 0.050 196.6
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.062 55.6
GaAs (mp-2534) <1 1 1> <1 0 1> 0.064 170.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
87 31 3 0 0 0
31 87 3 0 0 0
3 3 6 0 0 0
0 0 0 2 0 0
0 0 0 0 2 0
0 0 0 0 0 35
Compliance Tensor Sij (10-12Pa-1)
13.4 -4.7 -4.7 0 0 0
-4.7 13.4 -4.7 0 0 0
-4.7 -4.7 179.1 0 0 0
0 0 0 619.1 0 0
0 0 0 0 619.1 0
0 0 0 0 0 28.5
Shear Modulus GV
17 GPa
Bulk Modulus KV
28 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
6 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
17 GPa
Elastic Anisotropy
25.74
Poisson's Ratio
0.25

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
7.76 0.00 0.00
0.00 7.76 0.00
0.00 0.00 4.42
Dielectric Tensor εij (total)
70.10 0.00 0.00
0.00 70.10 0.00
0.00 0.00 5.71
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
6.65
Polycrystalline dielectric constant εpoly
(total)
48.64
Refractive Index n
2.58
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
PuIO (mp-1077714) 0.1362 0.440 3
NpIO (mp-556939) 0.1376 0.000 3
TmBrO (mp-754969) 0.1445 0.000 3
UBrN (mp-27762) 0.0521 0.000 3
BaFeS (mp-1096808) 0.1296 0.673 3
LaZnPO (mp-7060) 0.5631 0.000 4
LaFePO (mp-542977) 0.5571 0.271 4
EuCuSeO (mp-510596) 0.5541 0.000 4
NdMnPO (mp-25011) 0.5621 0.189 4
LaZnAsO (mp-549589) 0.5617 0.000 4
SnO (mp-545820) 0.6638 0.001 2
SnO (mp-2097) 0.6834 0.000 2
ZnSe (mp-569679) 0.6864 0.160 2
FeS (mp-505531) 0.6519 0.000 2
TiSe (mp-13152) 0.6683 0.298 2
Nd5Fe5As5O4F (mp-698941) 0.6580 0.977 5
SrNd7Fe8(AsO)8 (mp-705458) 0.6211 0.210 5
NaSr7Cu8(SF)8 (mp-603276) 0.6055 0.007 5
Sm6Fe6As6O5F (mp-697821) 0.6966 1.064 5
SrNd5Fe6(AsO)6 (mp-694989) 0.6197 0.156 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
700 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Bi I O
Final Energy/Atom
-4.4336 eV
Corrected Energy
-28.0062 eV
-28.0062 eV = -26.6016 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 5036
  • 29145
  • 185972
  • 391354
  • 24610
Submitted by
User remarks:
  • Bismuth oxide iodide

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)