material

MgTaRh2

ID:

mp-866072

DOI:

10.17188/1311327


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
-0.571 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
10.89 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

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]
GaTe (mp-542812) <0 0 1> <1 1 0> 224.9
Ga2O3 (mp-886) <1 0 1> <1 0 0> 278.3
SiC (mp-11714) <0 0 1> <1 0 0> 198.8
SiC (mp-7631) <0 0 1> <1 0 0> 198.8
SiC (mp-8062) <1 1 1> <1 0 0> 198.8
Te2Mo (mp-602) <0 0 1> <1 0 0> 198.8
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 238.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 318.0
MoS2 (mp-1434) <1 0 1> <1 0 0> 278.3
GaN (mp-804) <1 0 0> <1 1 0> 168.7
TbScO3 (mp-31119) <1 1 0> <1 0 0> 318.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 198.8
CeO2 (mp-20194) <1 1 0> <1 1 0> 168.7
CeO2 (mp-20194) <1 1 1> <1 1 1> 206.6
Si (mp-149) <1 1 0> <1 1 0> 168.7
Si (mp-149) <1 1 1> <1 1 1> 206.6
InP (mp-20351) <1 0 0> <1 0 0> 318.0
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 68.9
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 68.9
ZrO2 (mp-2858) <0 0 1> <1 0 0> 357.8
C (mp-48) <0 0 1> <1 1 1> 68.9
DyScO3 (mp-31120) <1 1 0> <1 0 0> 318.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 357.8
Ni (mp-23) <1 0 0> <1 0 0> 159.0
Ni (mp-23) <1 1 1> <1 1 1> 275.4
BaF2 (mp-1029) <1 0 0> <1 0 0> 39.8
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 79.5
BaF2 (mp-1029) <1 1 0> <1 1 0> 56.2
BaF2 (mp-1029) <1 1 1> <1 1 1> 68.9
SiC (mp-7631) <1 0 0> <1 1 0> 281.1
C (mp-48) <1 0 1> <1 1 0> 337.3
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 159.0
YVO4 (mp-19133) <1 1 0> <1 0 0> 198.8
AlN (mp-661) <0 0 1> <1 1 0> 168.7
WS2 (mp-224) <0 0 1> <1 1 1> 275.4
MoS2 (mp-1434) <0 0 1> <1 1 1> 275.4
Mg (mp-153) <0 0 1> <1 0 0> 278.3
GdScO3 (mp-5690) <1 1 0> <1 0 0> 318.0
Te2W (mp-22693) <1 0 1> <1 0 0> 198.8
GaN (mp-804) <0 0 1> <1 1 1> 275.4
Te2Mo (mp-602) <1 0 0> <1 1 1> 275.4
AlN (mp-661) <1 0 0> <1 0 0> 278.3
CdWO4 (mp-19387) <0 0 1> <1 1 1> 275.4
Te2W (mp-22693) <1 0 0> <1 0 0> 198.8
TiO2 (mp-390) <0 0 1> <1 0 0> 357.8
Mg (mp-153) <1 0 0> <1 1 0> 168.7
TiO2 (mp-2657) <1 1 1> <1 1 1> 206.6
BN (mp-984) <1 0 1> <1 1 0> 337.3
Cu (mp-30) <1 1 0> <1 1 0> 56.2
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 168.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
147 205 205 0 0 0
205 147 205 0 0 0
205 205 147 0 0 0
0 0 0 83 0 0
0 0 0 0 83 0
0 0 0 0 0 83
Compliance Tensor Sij (10-12Pa-1)
-11 6.4 6.4 0 0 0
6.4 -11 6.4 0 0 0
6.4 6.4 -11 0 0 0
0 0 0 12.1 0 0
0 0 0 0 12.1 0
0 0 0 0 0 12.1
Shear Modulus GV
38 GPa
Bulk Modulus KV
186 GPa
Shear Modulus GR
-151 GPa
Bulk Modulus KR
186 GPa
Shear Modulus GVRH
-57 GPa
Bulk Modulus KVRH
186 GPa
Elastic Anisotropy
-6.26
Poisson's Ratio
0.67

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgSnPt (mp-11806) 0.0000 0.000 4
AlVFeCo (mp-1008530) 0.0000 0.027 4
TiFeCoAs (mp-998974) 0.0000 0.146 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
TiFeCoSb (mp-998973) 0.0000 0.198 4
Yb3U (mp-1005850) 0.0000 0.653 2
NaTm3 (mp-976863) 0.0000 0.325 2
RbAl (mp-975530) 0.0000 0.658 2
Li3Ga (mp-976023) 0.0000 0.011 2
Li3Mg (mp-976256) 0.0000 0.010 2
LiNbRh2 (mp-864631) 0.0000 0.000 3
HfZnPt2 (mp-983430) 0.0000 0.004 3
Pm2ZnGe (mp-862742) 0.0000 0.000 3
Li2TlAg (mp-865666) 0.0000 0.000 3
BeCo2Si (mp-865901) 0.0000 0.000 3
Ta (mp-50) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.153 1
Cr (mp-90) 0.0000 0.000 1
Tl (mp-39) 0.0000 0.000 1
Hf (mp-100) 0.0000 0.181 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 Ta_pv Rh_pv
Final Energy/Atom
-7.6142 eV
Corrected Energy
-30.4566 eV
-30.4566 eV = -30.4566 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)