material

CeMg

ID:

mp-1062

DOI:

10.17188/1187232


Tags: Cerium magnesium (1/1) Magnesium cerium (1/1)

Material Details

Final Magnetic Moment
0.836 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
0.094 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.114 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
4.83 g/cm3

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

Decomposes To
CeMg3 + Ce
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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

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]
Cu (mp-30) <1 0 0> <1 0 0> 0.001 117.9
Cu (mp-30) <1 1 0> <1 1 0> 0.002 166.7
Ge (mp-32) <1 0 0> <1 0 0> 0.002 132.6
Ge (mp-32) <1 1 0> <1 1 0> 0.002 187.6
GaAs (mp-2534) <1 0 0> <1 0 0> 0.005 132.6
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.005 76.6
GaAs (mp-2534) <1 1 0> <1 1 0> 0.006 187.6
AlN (mp-661) <0 0 1> <1 1 1> 0.010 25.5
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.011 309.5
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.012 62.5
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.016 166.7
InSb (mp-20012) <1 1 1> <1 1 1> 0.016 76.6
InSb (mp-20012) <1 1 0> <1 1 0> 0.016 62.5
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.019 132.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.022 132.6
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.022 187.6
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.023 83.4
LiF (mp-1138) <1 1 0> <1 1 0> 0.025 187.6
CdTe (mp-406) <1 1 1> <1 1 1> 0.026 76.6
BN (mp-984) <1 1 0> <1 1 0> 0.026 166.7
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.026 280.0
CdTe (mp-406) <1 1 0> <1 1 0> 0.026 62.5
MgO (mp-1265) <1 1 0> <1 1 0> 0.026 229.2
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.029 132.6
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.030 25.5
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.033 294.7
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.034 187.6
BN (mp-984) <1 1 1> <1 0 0> 0.034 235.8
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.039 221.0
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.042 250.5
C (mp-48) <1 0 1> <1 0 0> 0.045 221.0
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.049 132.6
TiO2 (mp-390) <1 0 0> <1 0 0> 0.053 73.7
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.059 117.9
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.060 280.0
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.066 221.0
C (mp-66) <1 1 1> <1 1 0> 0.068 333.4
TbScO3 (mp-31119) <0 1 0> <1 1 1> 0.070 306.3
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.070 62.5
DyScO3 (mp-31120) <0 1 0> <1 1 1> 0.072 306.3
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.075 324.2
CaCO3 (mp-3953) <0 0 1> <1 1 0> 0.075 333.4
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.081 309.5
TiO2 (mp-390) <1 1 0> <1 1 0> 0.081 104.2
ZnTe (mp-2176) <1 1 1> <1 1 0> 0.083 333.4
SiC (mp-7631) <1 0 1> <1 0 0> 0.084 235.8
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.087 73.7
BN (mp-984) <1 0 0> <1 0 0> 0.087 58.9
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.090 294.7
InAs (mp-20305) <1 1 1> <1 1 0> 0.094 333.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
75 64 64 0 -0 -0
64 75 64 -0 0 -0
64 64 75 -0 -0 0
0 -0 -0 46 0 0
-0 0 -0 0 46 0
-0 -0 0 0 0 46
Compliance Tensor Sij (10-12Pa-1)
61.9 -28.5 -28.5 0 0 0
-28.5 61.9 -28.5 0 0 0
-28.5 -28.5 61.9 0 0 0
0 0 0 21.6 0 0
0 0 0 0 21.6 0
0 0 0 0 0 21.6
Shear Modulus GV
30 GPa
Bulk Modulus KV
67 GPa
Shear Modulus GR
12 GPa
Bulk Modulus KR
67 GPa
Shear Modulus GVRH
21 GPa
Bulk Modulus KVRH
67 GPa
Elastic Anisotropy
7.81
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Ce
Final Energy/Atom
-3.6730 eV
Corrected Energy
-7.3459 eV
-7.3459 eV = -7.3459 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 621488
  • 621496
  • 161740
  • 621502
  • 102215

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)