material

Be2CuRh

ID:

mp-865308

DOI:

10.17188/1310605


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
-0.418 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
7.39 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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.007 209.1
Ag (mp-124) <1 1 1> <1 1 1> 0.010 209.1
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.011 128.0
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.012 211.2
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.013 42.7
GaP (mp-2490) <1 0 0> <1 0 0> 0.014 30.2
GaP (mp-2490) <1 1 0> <1 1 0> 0.015 42.7
GaP (mp-2490) <1 1 1> <1 1 1> 0.015 52.3
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.016 211.2
WS2 (mp-224) <0 0 1> <1 0 0> 0.016 211.2
LiF (mp-1138) <1 0 0> <1 0 0> 0.018 150.9
Mg (mp-153) <0 0 1> <1 0 0> 0.018 211.2
C (mp-66) <1 1 0> <1 1 0> 0.021 341.4
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.029 90.5
C (mp-48) <0 0 1> <1 0 0> 0.029 211.2
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.031 128.0
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.042 30.2
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.045 256.1
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.046 42.7
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.047 52.3
Si (mp-149) <1 0 0> <1 0 0> 0.049 30.2
Al (mp-134) <1 1 0> <1 1 0> 0.053 256.1
Si (mp-149) <1 1 0> <1 1 0> 0.053 42.7
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.054 30.2
Si (mp-149) <1 1 1> <1 1 1> 0.054 52.3
Au (mp-81) <1 1 1> <1 1 1> 0.056 209.1
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.059 42.7
GaN (mp-804) <1 0 0> <1 0 0> 0.060 271.6
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.060 52.3
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.063 241.4
SiC (mp-7631) <1 0 1> <1 0 0> 0.087 241.4
Cu (mp-30) <1 1 1> <1 1 1> 0.087 156.8
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.087 209.1
C (mp-66) <1 1 1> <1 1 1> 0.098 156.8
InAs (mp-20305) <1 0 0> <1 0 0> 0.104 150.9
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.111 256.1
LiF (mp-1138) <1 1 0> <1 1 0> 0.114 256.1
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.117 156.8
Mg (mp-153) <1 1 1> <1 1 0> 0.117 298.7
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.121 60.4
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.122 150.9
C (mp-48) <1 0 0> <1 1 0> 0.149 170.7
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.158 128.0
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.166 150.9
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 0.168 150.9
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.172 271.6
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.172 52.3
TiO2 (mp-390) <1 1 0> <1 0 0> 0.175 211.2
SiC (mp-8062) <1 0 0> <1 0 0> 0.177 150.9
KCl (mp-23193) <1 1 0> <1 1 0> 0.182 170.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
231 151 151 -0 -0 0
151 231 151 -0 -0 0
151 151 231 -0 -0 0
-0 -0 -0 103 0 -0
-0 -0 -0 0 103 -0
0 0 0 -0 -0 103
Compliance Tensor Sij (10-12Pa-1)
9 -3.5 -3.5 0 0 0
-3.5 9 -3.5 0 0 0
-3.5 -3.5 9 0 0 0
0 0 0 9.7 0 0
0 0 0 0 9.7 0
0 0 0 0 0 9.7
Shear Modulus GV
78 GPa
Bulk Modulus KV
177 GPa
Shear Modulus GR
63 GPa
Bulk Modulus KR
177 GPa
Shear Modulus GVRH
71 GPa
Bulk Modulus KVRH
177 GPa
Elastic Anisotropy
1.16
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TmHfCo2 (mp-982739) 0.0000 0.012 3
PrSmTl2 (mp-975920) 0.0000 0.004 3
LiSbRh2 (mp-861667) 0.0000 0.000 3
LiAlRh2 (mp-862297) 0.0000 0.000 3
Pm2ZnPb (mp-862727) 0.0000 0.000 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
ZnCo3 (mp-971744) 0.0000 0.076 2
Ta3Ru (mp-977390) 0.0000 0.000 2
Tl3Si (mp-972082) 0.0000 0.351 2
PrCd3 (mp-862755) 0.0000 0.000 2
V3Os (mp-866121) 0.0000 0.000 2
Br (mp-673171) 0.0000 0.616 1
Ti (mp-73) 0.0000 0.114 1
I (mp-684663) 0.0000 0.455 1
Cr (mp-90) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.153 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: Be_sv Cu_pv Rh_pv
Final Energy/Atom
-5.1536 eV
Corrected Energy
-20.6144 eV
-20.6144 eV = -20.6144 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)