material

Ca3AlSb3

ID:

mp-18300

DOI:

10.17188/1193041


Tags: Calcium aluminium antimony (3/1/3)

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
-0.840 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
Ca3AlSb3
Band Gap
0.294 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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%)

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]
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> 0.040 175.0
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> 0.056 176.0
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> 0.097 129.8
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> 0.240 194.7
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.247 176.0
C (mp-48) <1 0 1> <0 1 0> 0.253 259.6
MgF2 (mp-1249) <1 1 0> <0 1 0> 0.258 324.5
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
LiAlO2 (mp-3427) <1 1 1> <0 1 0> 0.371 324.5
C (mp-48) <1 1 0> <0 0 1> 0.373 293.4
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> 0.414 176.0
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.423 176.0
InSb (mp-20012) <1 0 0> <0 0 1> 0.424 176.0
CdTe (mp-406) <1 0 0> <0 0 1> 0.426 176.0
ZrO2 (mp-2858) <1 0 0> <0 1 0> 0.436 324.5
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.437 176.0
Te2W (mp-22693) <1 0 0> <1 0 1> 0.445 195.1
InP (mp-20351) <1 0 0> <0 0 1> 0.445 176.0
BN (mp-984) <1 1 0> <0 0 1> 0.454 293.4
LiTaO3 (mp-3666) <1 1 0> <0 1 0> 0.480 129.8
Ga2O3 (mp-886) <1 0 -1> <0 1 1> 0.489 262.5
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 41.2 0
0 0 0 0 0 42.5
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
16
U Values
--
Pseudopotentials
VASP PAW: Al Ca_sv Sb
Final Energy/Atom
-3.9999 eV
Corrected Energy
-111.9984 eV
-111.9984 eV = -111.9984 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 36363

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)