material

Ca2MgIn

ID:

mp-867350

DOI:

10.17188/1312016


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
-0.307 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
3.11 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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%)

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]
LiF (mp-1138) <1 0 0> <1 0 0> 0.005 301.4
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.008 85.3
GaP (mp-2490) <1 0 0> <1 0 0> 0.010 60.3
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.012 180.9
GaP (mp-2490) <1 1 0> <1 1 0> 0.013 85.3
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.014 255.8
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.016 255.8
Si (mp-149) <1 0 0> <1 0 0> 0.018 60.3
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.020 60.3
Ge (mp-32) <1 0 0> <1 0 0> 0.021 301.4
Al (mp-134) <1 1 0> <1 1 0> 0.022 255.8
Si (mp-149) <1 1 0> <1 1 0> 0.022 85.3
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.025 85.3
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.027 60.3
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.032 85.3
SiC (mp-7631) <1 0 1> <1 0 0> 0.034 241.1
GaAs (mp-2534) <1 0 0> <1 0 0> 0.049 301.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.050 255.8
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.059 255.8
InAs (mp-20305) <1 0 0> <1 0 0> 0.060 301.4
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.066 60.3
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.069 104.4
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.070 301.4
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.071 301.4
LiF (mp-1138) <1 1 0> <1 1 0> 0.073 255.8
GaSe (mp-1943) <0 0 1> <1 1 0> 0.080 255.8
BN (mp-984) <1 0 0> <1 1 0> 0.092 255.8
BN (mp-984) <1 1 1> <1 0 0> 0.093 241.1
SiC (mp-8062) <1 0 0> <1 0 0> 0.099 301.4
BN (mp-984) <1 1 0> <1 1 0> 0.102 170.5
Au (mp-81) <1 0 0> <1 0 0> 0.105 301.4
C (mp-48) <1 0 0> <1 1 0> 0.112 170.5
KCl (mp-23193) <1 1 0> <1 1 0> 0.113 170.5
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.113 170.5
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.119 301.4
TiO2 (mp-390) <1 0 0> <1 0 0> 0.121 301.4
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.127 255.8
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.132 241.1
TiO2 (mp-390) <0 0 1> <1 0 0> 0.136 241.1
ZnO (mp-2133) <1 1 1> <1 1 0> 0.137 255.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.162 241.1
Ag (mp-124) <1 0 0> <1 0 0> 0.169 301.4
CdSe (mp-2691) <1 0 0> <1 0 0> 0.180 301.4
CsI (mp-614603) <1 0 0> <1 0 0> 0.182 60.3
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.186 255.8
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.199 180.9
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.203 180.9
GaSb (mp-1156) <1 0 0> <1 0 0> 0.211 301.4
SiC (mp-7631) <1 0 0> <1 0 0> 0.216 241.1
CsI (mp-614603) <1 1 0> <1 1 0> 0.219 85.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
40 26 26 0 0 0
26 40 26 0 0 0
26 26 40 0 0 0
0 0 0 34 0 0
0 0 0 0 34 0
0 0 0 0 0 34
Compliance Tensor Sij (10-12Pa-1)
49.5 -19.3 -19.3 0 0 0
-19.3 49.5 -19.3 0 0 0
-19.3 -19.3 49.5 0 0 0
0 0 0 29.3 0 0
0 0 0 0 29.3 0
0 0 0 0 0 29.3
Shear Modulus GV
23 GPa
Bulk Modulus KV
30 GPa
Shear Modulus GR
14 GPa
Bulk Modulus KR
30 GPa
Shear Modulus GVRH
19 GPa
Bulk Modulus KVRH
30 GPa
Elastic Anisotropy
3.48
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgSnPt (mp-11806) 0.0000 0.000 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
TiFeCoAs (mp-998974) 0.0000 0.146 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
MnGaFeCo (mp-999552) 0.0000 0.045 4
Yb3Re (mp-980049) 0.0000 0.543 2
In3Ge (mp-974310) 0.0000 0.121 2
Rb3Sn (mp-974789) 0.0000 0.150 2
Na3Bi (mp-977189) 0.0000 0.014 2
ZnSn3 (mp-980905) 0.0000 0.131 2
V2TcRu (mp-865501) 0.0000 0.000 3
Li2HoTl (mp-865624) 0.0000 0.000 3
YHoZn2 (mp-979427) 0.0000 0.000 3
LiZn2Au (mp-867255) 0.0000 0.000 3
Dy2RuIr (mp-865219) 0.0000 0.000 3
Ta (mp-50) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.153 1
Cr (mp-90) 0.0000 0.000 1
I (mp-684663) 0.0000 0.455 1
Tl (mp-39) 0.0000 0.000 1
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 Mg_pv In_d
Final Energy/Atom
-2.3998 eV
Corrected Energy
-9.5991 eV
-9.5991 eV = -9.5991 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)