material

CaMg2

ID:

mp-2432

DOI:

10.17188/1200032


Tags: Calcium magnesium (1/2)

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
-0.122 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
1.73 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.001 305.9
AlN (mp-661) <1 0 1> <1 0 1> 0.002 71.3
AlN (mp-661) <0 0 1> <0 0 1> 0.002 34.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.003 305.9
AlN (mp-661) <1 1 1> <1 1 1> 0.003 113.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.004 305.9
AlN (mp-661) <1 1 0> <1 1 0> 0.004 108.6
AlN (mp-661) <1 0 0> <1 0 0> 0.004 62.7
LaF3 (mp-905) <0 0 1> <0 0 1> 0.004 136.0
Mg (mp-153) <0 0 1> <0 0 1> 0.005 237.9
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.005 305.9
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.006 305.9
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.008 313.5
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.009 102.0
WS2 (mp-224) <1 1 1> <0 0 1> 0.009 237.9
BN (mp-984) <0 0 1> <0 0 1> 0.009 136.0
ZrO2 (mp-2858) <1 0 0> <1 1 1> 0.012 113.8
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.018 136.0
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.018 237.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.018 237.9
PbSe (mp-2201) <1 0 0> <0 0 1> 0.019 271.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.022 237.9
C (mp-48) <1 0 0> <1 0 0> 0.024 250.8
GaSb (mp-1156) <1 0 0> <0 0 1> 0.024 271.9
CdWO4 (mp-19387) <0 0 1> <1 0 1> 0.026 213.9
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.027 237.9
GaTe (mp-542812) <1 0 0> <0 0 1> 0.028 136.0
Si (mp-149) <1 0 0> <0 0 1> 0.029 237.9
CdSe (mp-2691) <1 0 0> <0 0 1> 0.032 271.9
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.033 169.9
YAlO3 (mp-3792) <0 0 1> <1 1 1> 0.036 113.8
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.045 250.8
Cu (mp-30) <1 0 0> <0 0 1> 0.053 271.9
Te2W (mp-22693) <0 0 1> <1 0 1> 0.069 285.3
C (mp-48) <0 0 1> <1 1 1> 0.069 227.6
CdS (mp-672) <0 0 1> <0 0 1> 0.072 136.0
SiC (mp-8062) <1 1 0> <0 0 1> 0.074 136.0
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.074 313.5
Si (mp-149) <1 1 0> <0 0 1> 0.075 169.9
C (mp-66) <1 0 0> <0 0 1> 0.076 271.9
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.076 169.9
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.078 213.9
CdSe (mp-2691) <1 1 0> <0 0 1> 0.079 271.9
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.080 271.9
ZnO (mp-2133) <0 0 1> <0 0 1> 0.082 237.9
InAs (mp-20305) <1 1 0> <0 0 1> 0.084 271.9
GaSb (mp-1156) <1 1 0> <0 0 1> 0.086 271.9
GdScO3 (mp-5690) <1 1 1> <1 1 0> 0.088 217.2
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.096 271.9
PbSe (mp-2201) <1 1 0> <0 0 1> 0.099 271.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
58 19 13 0 0 0
19 58 13 0 0 0
13 13 64 0 0 0
0 0 0 16 0 0
0 0 0 0 16 0
0 0 0 0 0 19
Compliance Tensor Sij (10-12Pa-1)
19.8 -5.9 -2.8 0 0 0
-5.9 19.8 -2.8 0 0 0
-2.8 -2.8 16.9 0 0 0
0 0 0 60.7 0 0
0 0 0 0 60.7 0
0 0 0 0 0 51.6
Shear Modulus GV
19 GPa
Bulk Modulus KV
30 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
30 GPa
Shear Modulus GVRH
19 GPa
Bulk Modulus KVRH
30 GPa
Elastic Anisotropy
0.13
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Ca_sv
Final Energy/Atom
-1.8507 eV
Corrected Energy
-22.2083 eV
-22.2083 eV = -22.2083 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58912
  • 619400
  • 412683
  • 370044
  • 165564

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)