material

CeMg3

ID:

mp-1798

DOI:

10.17188/1192813


Tags: Cerium magnesium hydride (1/3/3) Cerium magnesium (1/3)

Material Details

Final Magnetic Moment
0.985 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
-0.030 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
3.51 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

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]
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.000 94.5
GaP (mp-2490) <1 0 0> <1 0 0> 0.000 272.8
KCl (mp-23193) <1 1 0> <1 1 0> 0.000 231.5
KCl (mp-23193) <1 1 1> <1 1 1> 0.000 283.5
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.000 283.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.001 272.8
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.003 54.6
BN (mp-984) <0 0 1> <1 1 1> 0.003 283.5
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.005 272.8
MgO (mp-1265) <1 1 0> <1 1 0> 0.005 77.2
MgO (mp-1265) <1 1 1> <1 1 1> 0.006 94.5
C (mp-66) <1 0 0> <1 0 0> 0.007 218.2
C (mp-66) <1 1 0> <1 1 0> 0.008 308.6
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.013 94.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.015 218.2
CdTe (mp-406) <1 0 0> <1 0 0> 0.016 218.2
Mg (mp-153) <1 1 0> <1 1 0> 0.018 231.5
InSb (mp-20012) <1 0 0> <1 0 0> 0.023 218.2
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.024 109.1
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.026 218.2
GaN (mp-804) <1 1 0> <1 1 0> 0.030 231.5
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.032 109.1
PbS (mp-21276) <1 1 0> <1 1 0> 0.032 154.3
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.042 77.2
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.043 272.8
TePb (mp-19717) <1 0 0> <1 0 0> 0.050 218.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.054 272.8
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.055 54.6
Si (mp-149) <1 0 0> <1 0 0> 0.059 272.8
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.064 272.8
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.068 231.5
InP (mp-20351) <1 1 1> <1 1 0> 0.073 308.6
Mg (mp-153) <0 0 1> <1 1 0> 0.073 308.6
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.076 308.6
WS2 (mp-224) <0 0 1> <1 1 0> 0.076 308.6
Ni (mp-23) <1 0 0> <1 0 0> 0.077 109.1
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.078 283.5
Ag (mp-124) <1 0 0> <1 0 0> 0.080 272.8
Ni (mp-23) <1 1 0> <1 1 0> 0.089 154.3
C (mp-66) <1 1 1> <1 1 1> 0.091 283.5
Al (mp-134) <1 0 0> <1 0 0> 0.094 272.8
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.118 154.3
Cu (mp-30) <1 0 0> <1 0 0> 0.121 218.2
ZrO2 (mp-2858) <1 0 -1> <1 1 1> 0.128 283.5
Cu (mp-30) <1 1 0> <1 1 0> 0.139 308.6
Au (mp-81) <1 0 0> <1 0 0> 0.144 272.8
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.148 218.2
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.150 272.8
GaN (mp-804) <1 0 0> <1 1 0> 0.152 231.5
PbS (mp-21276) <1 1 1> <1 1 0> 0.155 308.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
62 26 26 0 -0 0
26 62 26 0 0 -0
26 26 62 -0 0 0
0 0 -0 41 0 0
-0 0 0 0 41 0
0 -0 0 0 0 41
Compliance Tensor Sij (10-12Pa-1)
21.8 -6.5 -6.5 0 0 0
-6.5 21.8 -6.5 0 0 0
-6.5 -6.5 21.8 0 0 0
0 0 0 24.4 0 0
0 0 0 0 24.4 0
0 0 0 0 0 24.4
Shear Modulus GV
32 GPa
Bulk Modulus KV
38 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
38 GPa
Shear Modulus GVRH
29 GPa
Bulk Modulus KVRH
38 GPa
Elastic Anisotropy
0.91
Poisson's Ratio
0.19

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Ce
Final Energy/Atom
-2.7099 eV
Corrected Energy
-10.8395 eV
-10.8395 eV = -10.8395 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 621315
  • 102217
  • 102218
  • 621483
  • 402095
  • 621489

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)