material

Ca3BiAs

ID:

mp-1013703

DOI:

10.17188/1330143


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
Non-magnetic
Formation Energy / Atom
-0.269 eV

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

Energy Above Hull / Atom
0.694 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
3.37 g/cm3

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

Decomposes To
Ca11Bi10 + Ca5Bi3 + Ca5As3
Band Gap
0.000 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

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

sign indicates spin ↑ ↓

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
C (mp-48) <1 0 0> <1 0 0> 307.0
C (mp-48) <1 0 1> <1 1 0> 241.2
C (mp-48) <1 1 1> <1 1 1> 236.3
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 177.2
AlN (mp-661) <1 1 1> <1 1 0> 192.9
GaAs (mp-2534) <1 0 0> <1 0 0> 34.1
GaAs (mp-2534) <1 1 0> <1 1 0> 48.2
GaAs (mp-2534) <1 1 1> <1 1 1> 59.1
DyScO3 (mp-31120) <0 0 1> <1 1 0> 96.5
DyScO3 (mp-31120) <1 0 1> <1 0 0> 170.5
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 236.3
AlN (mp-661) <0 0 1> <1 1 1> 59.1
AlN (mp-661) <1 0 0> <1 0 0> 204.6
AlN (mp-661) <1 0 1> <1 0 0> 204.6
AlN (mp-661) <1 1 0> <1 1 0> 289.4
CeO2 (mp-20194) <1 0 0> <1 0 0> 272.8
BaF2 (mp-1029) <1 0 0> <1 0 0> 307.0
SiO2 (mp-6930) <1 0 1> <1 1 0> 144.7
KCl (mp-23193) <1 0 0> <1 0 0> 170.5
DyScO3 (mp-31120) <1 0 0> <1 0 0> 136.4
DyScO3 (mp-31120) <1 1 0> <1 0 0> 307.0
InAs (mp-20305) <1 0 0> <1 0 0> 307.0
ZnSe (mp-1190) <1 1 1> <1 1 1> 59.1
KTaO3 (mp-3614) <1 1 0> <1 0 0> 238.7
InP (mp-20351) <1 1 1> <1 1 1> 59.1
CdWO4 (mp-19387) <0 0 1> <1 0 0> 204.6
CdWO4 (mp-19387) <1 0 1> <1 0 0> 170.5
CdWO4 (mp-19387) <1 1 0> <1 0 0> 204.6
TePb (mp-19717) <1 1 0> <1 1 0> 192.9
TePb (mp-19717) <1 1 1> <1 1 1> 236.3
ZnSe (mp-1190) <1 0 0> <1 0 0> 34.1
ZnSe (mp-1190) <1 1 0> <1 1 0> 48.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 272.8
KTaO3 (mp-3614) <1 1 1> <1 0 0> 170.5
InP (mp-20351) <1 0 0> <1 0 0> 34.1
InP (mp-20351) <1 1 0> <1 1 0> 48.2
Te2W (mp-22693) <0 1 1> <1 1 0> 289.4
CdWO4 (mp-19387) <0 1 0> <1 0 0> 341.1
CdWO4 (mp-19387) <0 1 1> <1 1 0> 337.6
CdWO4 (mp-19387) <1 0 0> <1 0 0> 238.7
TePb (mp-19717) <1 0 0> <1 0 0> 170.5
Te2Mo (mp-602) <0 0 1> <1 1 1> 177.2
BN (mp-984) <1 1 0> <1 1 0> 337.6
BN (mp-984) <1 1 1> <1 1 1> 236.3
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 238.7
MoS2 (mp-1434) <0 0 1> <1 1 1> 236.3
Al (mp-134) <1 0 0> <1 0 0> 272.8
Ni (mp-23) <1 0 0> <1 1 1> 295.4
Ni (mp-23) <1 1 0> <1 1 0> 192.9
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 337.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
73 -1 -1 0 0 0
-1 73 -1 0 0 0
-1 -1 73 0 0 0
0 0 0 5 0 0
0 0 0 0 5 0
0 0 0 0 0 5
Compliance Tensor Sij (10-12Pa-1)
13.7 0.1 0.1 0 0 0
0.1 13.7 0.1 0 0 0
0.1 0.1 13.7 0 0 0
0 0 0 213.8 0 0
0 0 0 0 213.8 0
0 0 0 0 0 213.8
Shear Modulus GV
18 GPa
Bulk Modulus KV
24 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
24 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
24 GPa
Elastic Anisotropy
7.23
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CsSnBr3 (mp-27214) 0.0000 0.000 3
BaNpO3 (mp-8558) 0.0000 0.000 3
BaTbO3 (mp-2929) 0.0000 0.109 3
Cr3IrN (mp-505628) 0.0000 0.006 3
KCaF3 (mp-4950) 0.0000 0.024 3
Ba2VFeO6 (mp-1096778) 0.0000 2.427 4
Ba2ScSbO6 (mp-20709) 0.0000 2.196 4
Ba2YbSbO6 (mp-14223) 0.0000 1.748 4
Ba2YSbO6 (mp-14226) 0.0000 2.084 4
Ba2NbFeO6 (mp-1096853) 0.0000 2.746 4
Ca3Sb2 (mp-1013546) 0.0000 0.379 2
Ba3Sb2 (mp-1013582) 0.0000 0.415 2
Ca3Bi2 (mp-1013735) 0.0000 0.366 2
Ba3N2 (mp-1013528) 0.0000 0.679 2
Ca3N2 (mp-1013524) 0.0000 0.511 2
BaLaMgBiO6 (mp-41414) 0.0488 0.095 5
BaLaMgNbO6 (mp-39288) 0.0712 0.090 5
SrLaNbZnO6 (mp-41918) 0.0665 0.126 5
SrLaMnCoO6 (mp-40761) 0.0404 0.007 5
Sr6Ca2MnFe7O24 (mp-1075969) 0.0482 0.021 5
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) 0.7380 0.036 6
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: Ca_sv Bi As
Final Energy/Atom
-3.1931 eV
Corrected Energy
-15.9653 eV
-15.9653 eV = -15.9653 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)