material

Ca5(InSb3)2

ID:

mp-649479

DOI:

10.17188/1280893


Tags: Pentacalcium catena-mue-perantimonido-bis(diantimonidoindate(0))

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
-0.756 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
4.72 g/cm3

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

Decomposes To
Stable
Band Gap
0.024 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
Pbam [55]
Hall
-P 2 2ab
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%)

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]
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.003 188.9
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.018 282.8
ZrO2 (mp-2858) <1 1 0> <0 1 0> 0.027 200.0
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.031 339.3
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.032 282.8
TiO2 (mp-2657) <1 0 0> <0 1 1> 0.043 262.3
AlN (mp-661) <1 0 1> <1 1 1> 0.043 197.2
SiC (mp-7631) <0 0 1> <0 1 1> 0.048 174.9
SiC (mp-11714) <0 0 1> <0 1 1> 0.050 174.9
C (mp-48) <1 0 0> <0 1 0> 0.075 133.3
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.088 185.5
SiC (mp-7631) <1 0 0> <1 0 1> 0.088 185.5
CdS (mp-672) <1 1 0> <0 1 0> 0.112 200.0
TePb (mp-19717) <1 1 1> <0 0 1> 0.126 226.2
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.136 282.8
BN (mp-984) <0 0 1> <0 0 1> 0.143 282.8
CdTe (mp-406) <1 1 1> <0 0 1> 0.156 226.2
Te2Mo (mp-602) <1 1 0> <1 0 1> 0.162 185.5
LaAlO3 (mp-2920) <0 0 1> <0 1 1> 0.165 174.9
TiO2 (mp-2657) <0 0 1> <0 1 1> 0.167 87.4
InSb (mp-20012) <1 1 1> <0 0 1> 0.169 226.2
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.173 226.2
AlN (mp-661) <0 0 1> <0 0 1> 0.181 226.2
ZnO (mp-2133) <1 0 1> <0 0 1> 0.181 282.8
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.185 113.1
CdWO4 (mp-19387) <0 0 1> <1 0 1> 0.186 185.5
Al (mp-134) <1 1 0> <0 0 1> 0.187 282.8
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.206 266.7
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.217 282.8
GaTe (mp-542812) <0 0 1> <0 0 1> 0.240 226.2
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.240 282.8
C (mp-66) <1 1 1> <0 0 1> 0.256 282.8
ZrO2 (mp-2858) <1 1 1> <0 1 1> 0.256 262.3
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.264 282.8
TiO2 (mp-390) <1 0 1> <1 1 1> 0.267 197.2
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.283 339.3
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.294 339.3
MgF2 (mp-1249) <1 0 0> <0 1 1> 0.295 87.4
MgF2 (mp-1249) <1 1 0> <0 1 0> 0.303 266.7
Ni (mp-23) <1 1 1> <0 0 1> 0.311 282.8
Te2W (mp-22693) <0 1 0> <0 1 0> 0.321 266.7
KCl (mp-23193) <1 1 0> <0 1 1> 0.324 174.9
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.336 226.2
TiO2 (mp-2657) <1 0 1> <0 1 0> 0.345 200.0
LiF (mp-1138) <1 1 0> <0 1 1> 0.355 262.3
MgF2 (mp-1249) <0 0 1> <0 1 0> 0.359 66.7
InSb (mp-20012) <1 0 0> <0 1 0> 0.366 133.3
GaN (mp-804) <1 1 1> <0 0 1> 0.369 339.3
CdTe (mp-406) <1 0 0> <0 1 0> 0.373 133.3
SiC (mp-11714) <1 0 0> <0 0 1> 0.374 339.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
63 18 17 0 0 0
18 62 25 0 0 0
17 25 76 0 0 0
0 0 0 18 0 0
0 0 0 0 14 0
0 0 0 0 0 25
Compliance Tensor Sij (10-12Pa-1)
17.8 -4.3 -2.6 0 0 0
-4.3 19.6 -5.4 0 0 0
-2.6 -5.4 15.5 0 0 0
0 0 0 54.5 0 0
0 0 0 0 70.4 0
0 0 0 0 0 39.9
Shear Modulus GV
21 GPa
Bulk Modulus KV
36 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
35 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
36 GPa
Elastic Anisotropy
0.28
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Ca_sv In_d Sb
Final Energy/Atom
-3.8473 eV
Corrected Energy
-100.0288 eV
-100.0288 eV = -100.0288 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 36467

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)