material

ThMg2

ID:

mp-745

DOI:

10.17188/1288369


Tags: High pressure experimental phase Magnesium thorium (2/1)

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
0.014 eV

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

Energy Above Hull / Atom
0.014 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
5.96 g/cm3

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

Decomposes To
Th + Mg
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
Fd3m [227]
Hall
F 4d 2 3 1d
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 ↑ ↓

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
CeO2 (mp-20194) <1 0 0> <1 0 0> 146.3
GaAs (mp-2534) <1 0 0> <1 0 0> 292.7
SiO2 (mp-6930) <0 0 1> <1 0 0> 219.5
SiO2 (mp-6930) <1 1 1> <1 1 0> 103.5
InAs (mp-20305) <1 0 0> <1 0 0> 73.2
InAs (mp-20305) <1 1 0> <1 1 0> 103.5
ZnSe (mp-1190) <1 0 0> <1 0 0> 292.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 146.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 207.0
Te2W (mp-22693) <0 1 1> <1 0 0> 292.7
Al (mp-134) <1 0 0> <1 0 0> 146.3
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 219.5
Te2Mo (mp-602) <0 0 1> <1 0 0> 219.5
Ag (mp-124) <1 0 0> <1 0 0> 292.7
TeO2 (mp-2125) <0 0 1> <1 0 0> 292.7
TeO2 (mp-2125) <0 1 0> <1 1 0> 207.0
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 103.5
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 126.7
BN (mp-984) <0 0 1> <1 0 0> 219.5
MgO (mp-1265) <1 1 0> <1 1 0> 103.5
C (mp-66) <1 1 1> <1 0 0> 219.5
Al (mp-134) <1 1 0> <1 1 0> 207.0
TeO2 (mp-2125) <1 0 0> <1 1 0> 207.0
TeO2 (mp-2125) <1 1 0> <1 0 0> 292.7
PbS (mp-21276) <1 1 0> <1 1 0> 103.5
GaP (mp-2490) <1 0 0> <1 0 0> 146.3
InP (mp-20351) <1 0 0> <1 0 0> 73.2
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 73.2
MgO (mp-1265) <1 0 0> <1 0 0> 73.2
MgO (mp-1265) <1 1 1> <1 1 1> 126.7
Ni (mp-23) <1 1 0> <1 1 0> 103.5
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 207.0
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 292.7
PbS (mp-21276) <1 0 0> <1 0 0> 73.2
InP (mp-20351) <1 1 0> <1 1 0> 103.5
PbSe (mp-2201) <1 1 0> <1 0 0> 219.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 146.3
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 253.5
CaCO3 (mp-3953) <0 0 1> <1 0 0> 219.5
YAlO3 (mp-3792) <1 1 0> <1 0 0> 292.7
Si (mp-149) <1 0 0> <1 0 0> 146.3
Au (mp-81) <1 0 0> <1 0 0> 292.7
TiO2 (mp-390) <0 0 1> <1 0 0> 73.2
CsI (mp-614603) <1 0 0> <1 0 0> 292.7
MgF2 (mp-1249) <0 0 1> <1 0 0> 292.7
ZnO (mp-2133) <1 1 1> <1 0 0> 292.7
NaCl (mp-22862) <1 0 0> <1 0 0> 292.7
CaCO3 (mp-3953) <1 1 0> <1 0 0> 146.3
Ge (mp-32) <1 0 0> <1 0 0> 292.7
CdWO4 (mp-19387) <1 0 0> <1 1 1> 126.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
60 34 34 0 0 0
34 60 34 0 0 0
34 34 60 0 0 0
0 0 0 -5 0 0
0 0 0 0 -5 0
0 0 0 0 0 -5
Compliance Tensor Sij (10-12Pa-1)
28.1 -10.1 -10.1 0 0 0
-10.1 28.1 -10.1 0 0 0
-10.1 -10.1 28.1 0 0 0
0 0 0 -192.3 0 0
0 0 0 0 -192.3 0
0 0 0 0 0 -192.3
Shear Modulus GV
2 GPa
Bulk Modulus KV
43 GPa
Shear Modulus GR
-12 GPa
Bulk Modulus KR
43 GPa
Shear Modulus GVRH
-5 GPa
Bulk Modulus KVRH
43 GPa
Elastic Anisotropy
-5.90
Poisson's Ratio
0.56

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
YbNi4Au (mp-1024977) 0.0000 0.040 3
TmInCu4 (mp-1024957) 0.0028 0.000 3
GdNi4Au (mp-1077131) 0.0027 0.001 3
YbCu4Au (mp-1077165) 0.0028 0.000 3
GdInCu4 (mp-1077293) 0.0009 0.000 3
Li2Ca (mp-11644) 0.0000 0.003 2
NdS2 (mp-2537) 0.0000 1.522 2
PrS2 (mp-12117) 0.0000 1.494 2
PrRu2 (mp-2665) 0.0000 0.000 2
YbRh2 (mp-2235) 0.0000 0.000 2
Co (mp-1072089) 0.0000 0.207 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: Mg_pv Th
Final Energy/Atom
-3.5257 eV
Corrected Energy
-21.1543 eV
-21.1543 eV = -21.1543 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104883
  • 642884
Submitted by
User remarks:
  • High pressure experimental phase
  • Magnesium thorium (2/1)

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)