material

Ca3AlSb3

ID:

mvc-16396

DOI:

10.17188/1319805


Material Details

Final Magnetic Moment
0.001 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
-0.840 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
0.166 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
Pmnb [62]
Hall
-P 2bc 2a
Point Group
mmm
Crystal System
orthorhombic
We have not yet calculated a detailed bandstructure for this material
  • 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]
LiNbO3 (mp-3731) <1 1 1> <0 1 0> 0.001 129.8
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.010 117.3
TiO2 (mp-390) <1 0 0> <0 1 0> 0.019 259.6
C (mp-48) <0 0 1> <0 0 1> 0.027 293.4
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.028 117.3
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.034 176.0
KCl (mp-23193) <1 1 0> <0 1 1> 0.041 175.0
LiGaO2 (mp-5854) <1 1 0> <1 0 1> 0.048 195.1
GaN (mp-804) <0 0 1> <0 1 0> 0.055 324.5
CsI (mp-614603) <1 1 0> <0 0 1> 0.057 176.0
LiF (mp-1138) <1 1 0> <0 1 1> 0.070 262.5
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.072 117.3
LiTaO3 (mp-3666) <1 1 1> <0 1 0> 0.096 129.8
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.114 186.1
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.126 195.1
LiNbO3 (mp-3731) <1 1 0> <0 1 0> 0.127 129.8
Ni (mp-23) <1 1 1> <0 0 1> 0.144 293.4
MgO (mp-1265) <1 1 0> <0 0 1> 0.164 234.7
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.174 186.1
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.202 259.6
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.216 324.5
WS2 (mp-224) <1 0 0> <0 1 0> 0.220 324.5
ZrO2 (mp-2858) <1 1 0> <0 1 0> 0.238 324.5
CdS (mp-672) <1 1 0> <0 1 0> 0.239 194.7
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.248 176.0
C (mp-48) <1 0 1> <0 1 0> 0.253 259.6
MgF2 (mp-1249) <1 1 0> <0 1 0> 0.257 324.5
AlN (mp-661) <1 1 1> <0 1 0> 0.264 259.6
LaF3 (mp-905) <1 0 0> <0 1 0> 0.267 324.5
AlN (mp-661) <1 0 1> <0 1 0> 0.301 324.5
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.305 234.7
GaP (mp-2490) <1 1 0> <0 0 1> 0.322 176.0
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.338 176.0
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.340 117.3
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.362 293.4
C (mp-48) <1 1 0> <0 0 1> 0.368 293.4
LiAlO2 (mp-3427) <1 1 1> <0 1 0> 0.371 324.5
Ni (mp-23) <1 0 0> <1 1 0> 0.373 197.1
BaF2 (mp-1029) <1 0 0> <1 1 0> 0.382 197.1
BN (mp-984) <0 0 1> <0 0 1> 0.411 176.0
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.424 176.0
InSb (mp-20012) <1 0 0> <0 0 1> 0.425 176.0
CdTe (mp-406) <1 0 0> <0 0 1> 0.427 176.0
ZrO2 (mp-2858) <1 0 0> <0 1 0> 0.435 324.5
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.439 176.0
Te2W (mp-22693) <1 0 0> <1 0 1> 0.445 195.1
InP (mp-20351) <1 0 0> <0 0 1> 0.446 176.0
BN (mp-984) <1 1 0> <0 0 1> 0.454 293.4
LiTaO3 (mp-3666) <1 1 0> <0 1 0> 0.479 129.8
Ga2O3 (mp-886) <1 0 -1> <0 1 1> 0.486 262.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
66 22 28 0 0 0
22 59 20 0 0 0
28 20 79 0 0 0
0 0 0 23 0 0
0 0 0 0 24 0
0 0 0 0 0 24
Compliance Tensor Sij (10-12Pa-1)
19.4 -5.3 -5.6 0 0 0
-5.3 20 -3.2 0 0 0
-5.6 -3.2 15.4 0 0 0
0 0 0 44.2 0 0
0 0 0 0 41.1 0
0 0 0 0 0 42.4
Shear Modulus GV
23 GPa
Bulk Modulus KV
38 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
37 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
38 GPa
Elastic Anisotropy
0.08
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
4
U Values
--
Pseudopotentials
VASP PAW: Ca_sv Al Sb
Final Energy/Atom
-4.0000 eV
Corrected Energy
-112.0001 eV
-112.0001 eV = -112.0001 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)