material

Ba(CdAs)2

ID:

mp-8281

DOI:

10.17188/1308013


Tags: Barium 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
Unknown
Formation Energy / Atom
-0.639 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
5.96 g/cm3

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

Decomposes To
Stable
Band Gap
0.160 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

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
LiF (mp-1138) <1 1 1> <0 0 1> 0.011 348.2
Ga2O3 (mp-886) <1 0 1> <1 1 1> 0.012 323.5
GaSe (mp-1943) <0 0 1> <0 0 1> 0.014 165.0
WS2 (mp-224) <1 1 1> <0 0 1> 0.021 238.3
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.024 238.3
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.031 143.3
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.041 274.9
C (mp-48) <0 0 1> <0 0 1> 0.043 165.0
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.044 293.3
Ni (mp-23) <1 1 0> <1 1 1> 0.046 258.8
Mg (mp-153) <0 0 1> <0 0 1> 0.061 165.0
TePb (mp-19717) <1 0 0> <1 0 0> 0.066 214.9
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.067 165.0
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.068 248.2
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.069 186.1
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.078 161.0
Mg (mp-153) <1 0 0> <1 1 0> 0.083 248.2
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.087 322.4
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.087 107.5
Mg (mp-153) <1 0 1> <1 0 1> 0.088 281.7
WS2 (mp-224) <1 0 1> <1 0 1> 0.089 321.9
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.089 219.9
SiC (mp-7631) <1 0 1> <1 0 0> 0.090 143.3
BN (mp-984) <0 0 1> <0 0 1> 0.090 238.3
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 0.093 62.0
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.098 179.1
KTaO3 (mp-3614) <1 0 0> <1 1 1> 0.104 64.7
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.116 310.2
TbScO3 (mp-31119) <0 1 0> <1 1 1> 0.118 129.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.119 165.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.120 165.0
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.120 91.6
BaTiO3 (mp-5986) <0 0 1> <1 1 1> 0.122 64.7
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.124 248.2
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.128 91.6
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.129 286.6
SrTiO3 (mp-4651) <0 0 1> <1 1 0> 0.134 62.0
Al (mp-134) <1 0 0> <1 1 1> 0.134 64.7
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.138 293.3
Al (mp-134) <1 1 0> <0 0 1> 0.141 91.6
SiC (mp-8062) <1 0 0> <1 1 0> 0.141 248.2
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.143 128.3
YVO4 (mp-19133) <0 0 1> <1 1 1> 0.143 258.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.143 238.3
CsI (mp-614603) <1 0 0> <1 1 0> 0.145 62.0
SiC (mp-11714) <1 0 1> <1 0 0> 0.153 286.6
SiC (mp-11714) <0 0 1> <0 0 1> 0.156 73.3
GaN (mp-804) <1 0 0> <1 1 0> 0.165 248.2
SiC (mp-7631) <0 0 1> <0 0 1> 0.166 73.3
LiAlO2 (mp-3427) <0 0 1> <1 1 0> 0.168 248.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
86 25 25 -4 0 0
25 86 25 4 0 0
25 25 77 0 0 0
-4 4 0 24 0 0
0 0 0 0 24 -4
0 0 0 0 -4 30
Compliance Tensor Sij (10-12Pa-1)
13.8 -3.2 -3.5 3.1 0 0
-3.2 13.8 -3.5 -3.1 0 0
-3.5 -3.5 15.3 0 0 0
3.1 -3.1 0 43.2 0 0
0 0 0 0 43.2 6.2
0 0 0 0 6.2 33.9
Shear Modulus GV
27 GPa
Bulk Modulus KV
44 GPa
Shear Modulus GR
26 GPa
Bulk Modulus KR
44 GPa
Shear Modulus GVRH
27 GPa
Bulk Modulus KVRH
44 GPa
Elastic Anisotropy
0.17
Poisson's Ratio
0.25

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
133.46 0.00 0.00
0.00 133.46 0.00
0.00 0.00 25.99
Dielectric Tensor εij (total)
144.24 0.00 -0.00
0.00 144.24 0.00
-0.00 0.00 42.96
Polycrystalline dielectric constant εpoly
(electronic contribution)
97.63
Polycrystalline dielectric constant εpoly
(total)
110.48
Refractive Index n
9.88
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
35
U Values
--
Pseudopotentials
VASP PAW: As Cd Ba_sv
Final Energy/Atom
-3.2530 eV
Corrected Energy
-16.2648 eV
-16.2648 eV = -16.2648 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 30917

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)