material

Ba(MgAs)2
ID:

mp-8280
DOI:

10.17188/1308012

Tags: Barium dimagnesium arsenide Barium magnesium arsenide (1/2/2)

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
-0.948 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
4.04 g/cm3

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

Decomposes To
Stable
Band Gap
1.081 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 30916 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations
Band Structure
Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
Ge (mp-32) <1 1 1> <0 0 1> 0.000 230.2
NdGaO3 (mp-3196) <1 1 0> <1 1 0> 0.002 61.0
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.006 336.5
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.007 70.5
InAs (mp-20305) <1 0 0> <1 1 0> 0.009 305.2
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.011 305.2
CaF2 (mp-2741) <1 0 0> <1 1 0> 0.011 61.0
YAlO3 (mp-3792) <0 0 1> <1 1 1> 0.012 254.2
GaAs (mp-2534) <1 1 1> <0 0 1> 0.012 230.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.013 124.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.013 124.0
KCl (mp-23193) <1 1 1> <1 0 0> 0.020 70.5
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.023 70.5
InSb (mp-20012) <1 1 1> <0 0 1> 0.023 230.2
GaP (mp-2490) <1 0 0> <1 1 0> 0.027 61.0
Al (mp-134) <1 1 1> <0 0 1> 0.028 336.5
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.028 230.2
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.029 176.2
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.031 53.1
CdTe (mp-406) <1 1 1> <0 0 1> 0.032 230.2
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.032 305.2
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.036 230.2
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.037 124.0
Ni (mp-23) <1 0 0> <1 1 0> 0.039 61.0
BN (mp-984) <0 0 1> <1 0 0> 0.041 70.5
LiAlO2 (mp-3427) <0 0 1> <1 1 0> 0.041 244.1
SiC (mp-8062) <1 1 1> <0 0 1> 0.048 230.2
MgO (mp-1265) <1 0 0> <1 1 0> 0.049 305.2
GaP (mp-2490) <1 1 1> <0 0 1> 0.064 53.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.066 159.4
ZrO2 (mp-2858) <1 0 0> <1 1 1> 0.069 254.2
MgO (mp-1265) <1 1 1> <0 0 1> 0.075 124.0
CsI (mp-614603) <1 0 0> <1 1 0> 0.076 61.0
SiO2 (mp-6930) <1 0 1> <1 1 1> 0.078 317.8
GaN (mp-804) <0 0 1> <1 0 1> 0.086 197.2
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.087 230.2
WS2 (mp-224) <1 0 0> <1 0 1> 0.091 315.5
NdGaO3 (mp-3196) <0 1 0> <1 1 1> 0.095 127.1
ZnO (mp-2133) <1 1 0> <1 0 0> 0.095 211.4
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.097 211.4
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.099 246.7
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.105 159.4
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.106 211.4
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.119 352.4
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.119 355.0
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.120 246.7
AlN (mp-661) <1 1 1> <0 0 1> 0.125 230.2
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.127 281.9
SrTiO3 (mp-4651) <0 0 1> <1 1 0> 0.127 61.0
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.130 244.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
86 24 24 -6 0 0
24 86 24 6 0 0
24 24 88 0 0 0
-6 6 0 37 0 0
0 0 0 0 37 -6
0 0 0 0 -6 31
Compliance Tensor Sij (10-12Pa-1)
13.4 -3.2 -2.8 2.8 0 0
-3.2 13.4 -2.8 -2.8 0 0
-2.8 -2.8 12.9 0 0 0
2.8 -2.8 0 28.2 0 0
0 0 0 0 28.2 5.5
0 0 0 0 5.5 33.2
Shear Modulus GV
33 GPa
Bulk Modulus KV
45 GPa
Shear Modulus GR
32 GPa
Bulk Modulus KR
45 GPa
Shear Modulus GVRH
33 GPa
Bulk Modulus KVRH
45 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.21

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
9.39 0.00 0.00
0.00 9.39 0.00
0.00 0.00 9.62
Dielectric Tensor εij (total)
16.12 0.00 0.00
0.00 16.12 0.00
0.00 0.00 18.76
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
9.46
Polycrystalline dielectric constant εpoly
(total)
17.00
Refractive Index n
3.08
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba(MgSb)2 (mp-9567) 0.0892 0.000 3
Sr(ZnAs)2 (mp-7770) 0.1139 0.000 3
Ba(MgP)2 (mp-8278) 0.0763 0.000 3
Mg(BeP)2 (mp-1017628) 0.0986 0.000 3
Sr(AlGe)2 (mp-1070483) 0.1230 0.000 3
Li8Mn(O2F)2 (mp-780086) 0.7316 0.072 4
Li6Mn(FeO3)2 (mp-764386) 0.4609 0.038 4
LiCaGaN2 (mp-570948) 0.6931 0.000 4
LiFeCuS2 (mp-755288) 0.3947 0.120 4
Bi2O3 (mp-1017552) 0.3537 0.070 2
Pu2O3 (mp-21423) 0.4039 0.067 2
Ce2O3 (mp-2721) 0.4068 0.039 2
Th2N3 (mp-1940) 0.4053 0.118 2
Ce2O3 (mp-906096) 0.4139 0.039 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: Ba_sv Mg_pv As
Final Energy/Atom
-3.8336 eV
Corrected Energy
-19.1678 eV
-19.1678 eV = -19.1678 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 609854
  • 30916
Submitted by
User remarks:
  • Barium magnesium arsenide (1/2/2)

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)