material

Sr(CdAs)2
ID:

mp-7771
DOI:

10.17188/1304846

Tags: Strontium dicadmium arsenide

Material Details

Final Magnetic Moment
0.000 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
-0.632 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
5.77 g/cm3

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

Decomposes To
Stable
Band Gap
0.135 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 23249 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]
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.000 344.6
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.001 71.0
BN (mp-984) <0 0 1> <0 0 1> 0.001 71.0
KCl (mp-23193) <1 1 1> <0 0 1> 0.001 71.0
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.002 337.0
Ge (mp-32) <1 1 1> <0 0 1> 0.003 230.6
ZnTe (mp-2176) <1 0 0> <1 1 1> 0.005 306.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.006 124.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.007 124.2
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.007 191.4
InAs (mp-20305) <1 0 0> <1 1 1> 0.008 306.9
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.013 305.4
KCl (mp-23193) <1 0 0> <1 0 0> 0.017 203.6
Al (mp-134) <1 1 1> <0 0 1> 0.018 337.0
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.020 305.4
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.021 117.5
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.021 176.3
GaAs (mp-2534) <1 1 1> <0 0 1> 0.022 230.6
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.023 71.0
C (mp-48) <1 1 0> <1 1 0> 0.024 235.1
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.026 337.0
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.026 124.2
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.027 337.0
SiC (mp-8062) <1 1 1> <0 0 1> 0.036 230.6
InSb (mp-20012) <1 1 1> <0 0 1> 0.037 230.6
AlN (mp-661) <0 0 1> <0 0 1> 0.039 159.7
C (mp-48) <1 1 1> <1 1 0> 0.043 235.1
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.044 230.6
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.048 53.2
CdTe (mp-406) <1 1 1> <0 0 1> 0.049 230.6
CdS (mp-672) <1 0 0> <1 0 1> 0.051 114.9
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.051 169.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.053 230.6
MgO (mp-1265) <1 1 1> <0 0 1> 0.059 124.2
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.070 229.7
ZnO (mp-2133) <1 0 1> <1 0 0> 0.070 237.5
LiNbO3 (mp-3731) <1 0 1> <1 1 0> 0.071 235.1
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.071 337.0
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.072 153.1
CsI (mp-614603) <1 1 0> <1 1 0> 0.076 176.3
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.083 176.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.083 159.7
ZnO (mp-2133) <1 0 0> <1 0 1> 0.084 344.6
GaP (mp-2490) <1 1 1> <0 0 1> 0.088 53.2
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.090 203.6
SiC (mp-11714) <0 0 1> <0 0 1> 0.091 159.7
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.093 237.5
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.100 159.7
ZnO (mp-2133) <1 1 0> <0 0 1> 0.100 212.9
SiC (mp-8062) <1 0 0> <1 1 1> 0.108 245.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
93 29 25 -2 0 0
29 93 25 2 0 0
25 25 75 0 0 0
-2 2 0 25 0 0
0 0 0 0 25 -2
0 0 0 0 -2 32
Compliance Tensor Sij (10-12Pa-1)
12.7 -3.2 -3.1 1.3 0 0
-3.2 12.7 -3.1 -1.3 0 0
-3.1 -3.1 15.3 0 0 0
1.3 -1.3 0 40.5 0 0
0 0 0 0 40.5 2.7
0 0 0 0 2.7 31.8
Shear Modulus GV
28 GPa
Bulk Modulus KV
46 GPa
Shear Modulus GR
28 GPa
Bulk Modulus KR
46 GPa
Shear Modulus GVRH
28 GPa
Bulk Modulus KVRH
46 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.25

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
195.98 0.00 0.00
0.00 195.98 0.00
0.00 0.00 19.35
Dielectric Tensor εij (total)
206.74 0.00 -0.00
0.00 206.74 -0.00
-0.00 -0.00 34.02
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
137.10
Polycrystalline dielectric constant εpoly
(total)
149.16
Refractive Index n
11.71
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sr(CdSb)2 (mp-7432) 0.0339 0.000 3
Mg(AlSi)2 (mp-3833) 0.0692 0.056 3
Sr(CdP)2 (mp-8277) 0.0730 0.000 3
Eu(CdAs)2 (mp-1070314) 0.0674 0.000 3
Eu(CdSb)2 (mp-19774) 0.0731 0.000 3
Li6Mn(FeO3)2 (mp-764386) 0.2285 0.040 4
LiFeCuS2 (mp-755288) 0.2607 0.262 4
Pu2O3 (mp-908430) 0.2654 0.073 2
Mg3As2 (mp-7891) 0.2284 0.018 2
Bi2O3 (mp-1017552) 0.2520 0.071 2
Pu2O3 (mp-21423) 0.2144 0.073 2
Ce2O3 (mp-2721) 0.2637 0.044 2
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
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Sr_sv Cd As
Final Energy/Atom
-3.1955 eV
Corrected Energy
-15.9775 eV
-15.9775 eV = -15.9775 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 23249
Submitted by
User remarks:
  • Strontium dicadmium arsenide

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)