material

Be2NiRh

ID:

mp-864895

DOI:

10.17188/1310207


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
-0.598 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
7.57 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
We have not yet calculated a detailed bandstructure for this material
  • 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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LiF (mp-1138) <1 1 1> <1 1 1> 0.000 202.1
GaSe (mp-1943) <0 0 1> <1 1 1> 0.001 50.5
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.002 145.9
Ni (mp-23) <1 1 0> <1 1 0> 0.002 330.1
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.004 145.9
PbSe (mp-2201) <1 1 1> <1 1 1> 0.007 202.1
PbSe (mp-2201) <1 1 0> <1 1 0> 0.007 165.0
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.010 123.8
CdTe (mp-406) <1 1 0> <1 1 0> 0.012 123.8
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.016 262.6
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.018 262.6
InSb (mp-20012) <1 1 0> <1 1 0> 0.021 123.8
GaSb (mp-1156) <1 1 1> <1 1 1> 0.023 202.1
GaSb (mp-1156) <1 1 0> <1 1 0> 0.023 165.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.029 145.9
Al (mp-134) <1 0 0> <1 0 0> 0.030 145.9
TiO2 (mp-390) <0 0 1> <1 0 0> 0.034 29.2
GaAs (mp-2534) <1 0 0> <1 0 0> 0.039 262.6
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.041 151.6
CdSe (mp-2691) <1 1 1> <1 1 1> 0.042 202.1
CdSe (mp-2691) <1 1 0> <1 1 0> 0.042 165.0
AlN (mp-661) <0 0 1> <1 0 0> 0.046 204.2
AlN (mp-661) <1 0 1> <1 1 1> 0.050 303.2
Cu (mp-30) <1 1 1> <1 1 1> 0.053 202.1
Cu (mp-30) <1 1 0> <1 1 0> 0.053 165.0
Cu (mp-30) <1 0 0> <1 0 0> 0.053 116.7
TiO2 (mp-390) <1 0 1> <1 0 0> 0.061 320.9
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.066 204.2
ZnO (mp-2133) <0 0 1> <1 1 1> 0.088 151.6
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.097 151.6
PbS (mp-21276) <1 0 0> <1 0 0> 0.098 145.9
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.098 151.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.099 145.9
Ge (mp-32) <1 0 0> <1 0 0> 0.100 262.6
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.101 288.8
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.119 145.9
NaCl (mp-22862) <1 0 0> <1 0 0> 0.119 262.6
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.124 165.0
SiC (mp-11714) <1 1 0> <1 1 0> 0.128 165.0
SiC (mp-7631) <1 1 0> <1 1 0> 0.131 82.5
SiC (mp-8062) <1 1 0> <1 1 0> 0.135 82.5
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.135 123.8
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.135 175.0
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.145 165.0
CdS (mp-672) <0 0 1> <1 1 1> 0.146 202.1
C (mp-66) <1 1 0> <1 1 0> 0.149 165.0
C (mp-66) <1 0 0> <1 0 0> 0.150 116.7
SiC (mp-7631) <1 0 0> <1 0 0> 0.152 233.4
TePb (mp-19717) <1 1 0> <1 1 0> 0.153 123.8
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.156 202.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
341 120 120 0 0 0
120 341 120 0 0 0
120 120 341 0 0 0
0 0 0 105 0 0
0 0 0 0 105 0
0 0 0 0 0 105
Compliance Tensor Sij (10-12Pa-1)
3.6 -0.9 -0.9 0 0 0
-0.9 3.6 -0.9 0 0 0
-0.9 -0.9 3.6 0 0 0
0 0 0 9.5 0 0
0 0 0 0 9.5 0
0 0 0 0 0 9.5
Shear Modulus GV
107 GPa
Bulk Modulus KV
194 GPa
Shear Modulus GR
107 GPa
Bulk Modulus KR
194 GPa
Shear Modulus GVRH
107 GPa
Bulk Modulus KVRH
194 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Be_sv Ni_pv Rh_pv
Final Energy/Atom
-5.7442 eV
Corrected Energy
-22.9769 eV
-22.9769 eV = -22.9769 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)