material

CaMgGe

ID:

mp-15641

DOI:

10.17188/1191288


Tags: Calcium magnesium germanide

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
-0.576 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
3.22 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
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]
AlN (mp-661) <0 0 1> <1 1 1> 0.024 162.1
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.024 268.9
NdGaO3 (mp-3196) <1 0 1> <1 0 1> 0.029 215.4
TePb (mp-19717) <1 1 0> <1 1 1> 0.030 243.1
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.039 317.2
Te2W (mp-22693) <0 1 1> <1 1 0> 0.058 294.9
C (mp-66) <1 0 0> <0 0 1> 0.069 268.9
Al2O3 (mp-1143) <1 0 1> <0 1 0> 0.074 262.9
Te2W (mp-22693) <0 0 1> <1 1 0> 0.074 221.2
DyScO3 (mp-31120) <1 1 0> <0 1 1> 0.080 252.0
BN (mp-984) <1 1 1> <0 1 0> 0.081 338.0
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.090 253.8
TiO2 (mp-390) <1 0 1> <0 0 1> 0.092 235.3
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.100 201.7
TbScO3 (mp-31119) <1 1 0> <0 1 1> 0.104 252.0
SrTiO3 (mp-4651) <1 1 0> <0 1 1> 0.106 252.0
PbSe (mp-2201) <1 1 0> <1 1 0> 0.114 221.2
ZnO (mp-2133) <1 0 0> <0 1 0> 0.115 262.9
GaSe (mp-1943) <1 0 0> <0 1 1> 0.121 201.6
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.130 168.1
GaSb (mp-1156) <1 1 0> <1 1 0> 0.131 221.2
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.137 317.2
LiTaO3 (mp-3666) <0 0 1> <0 1 0> 0.138 300.5
C (mp-48) <1 1 0> <0 1 0> 0.141 262.9
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.144 235.3
CaF2 (mp-2741) <1 1 0> <0 1 1> 0.146 302.4
CdSe (mp-2691) <1 1 0> <1 1 0> 0.148 221.2
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.148 221.2
KCl (mp-23193) <1 0 0> <0 1 1> 0.149 201.6
SrTiO3 (mp-4651) <0 0 1> <0 1 1> 0.149 252.0
TeO2 (mp-2125) <0 1 1> <0 1 1> 0.150 151.2
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.154 187.8
GaP (mp-2490) <1 1 0> <0 1 1> 0.159 302.4
AlN (mp-661) <1 0 0> <1 0 1> 0.163 143.6
BaTiO3 (mp-5986) <1 0 1> <0 1 1> 0.168 302.4
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.171 168.1
PbSe (mp-2201) <1 1 1> <0 1 1> 0.174 201.6
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.179 126.9
NdGaO3 (mp-3196) <0 1 0> <0 1 1> 0.180 302.4
GaSb (mp-1156) <1 1 1> <0 1 1> 0.180 201.6
Mg (mp-153) <1 0 0> <0 1 0> 0.182 338.0
BaTiO3 (mp-5986) <1 1 0> <0 1 0> 0.184 187.8
BaTiO3 (mp-5986) <0 0 1> <0 1 1> 0.186 252.0
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.187 150.2
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.187 294.9
CdSe (mp-2691) <1 1 1> <0 1 1> 0.189 201.6
DyScO3 (mp-31120) <0 1 0> <0 1 0> 0.189 300.5
Al2O3 (mp-1143) <1 1 1> <1 1 0> 0.190 221.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.193 100.9
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.193 215.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
99 20 18 0 0 0
20 84 30 0 0 0
18 30 104 0 0 0
0 0 0 44 0 0
0 0 0 0 39 0
0 0 0 0 0 36
Compliance Tensor Sij (10-12Pa-1)
10.8 -2.1 -1.2 0 0 0
-2.1 13.7 -3.5 0 0 0
-1.2 -3.5 10.8 0 0 0
0 0 0 22.9 0 0
0 0 0 0 25.7 0
0 0 0 0 0 27.5
Shear Modulus GV
38 GPa
Bulk Modulus KV
47 GPa
Shear Modulus GR
38 GPa
Bulk Modulus KR
47 GPa
Shear Modulus GVRH
38 GPa
Bulk Modulus KVRH
47 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.18

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Ca_sv Ge_d
Final Energy/Atom
-3.3145 eV
Corrected Energy
-39.7740 eV
-39.7740 eV = -39.7740 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 42456

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)