material

BeRh

ID:

mp-11276

DOI:

10.17188/1187698


Tags: Beryllium rhodium (1/1)

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
Unknown
Formation Energy / Atom
-0.625 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
8.59 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
Pm3m [221]
Hall
-P 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]
MgO (mp-1265) <1 1 1> <1 1 1> 0.000 94.1
PbSe (mp-2201) <1 0 0> <1 0 0> 0.001 38.8
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.002 302.8
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.002 94.1
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.003 31.1
GaN (mp-804) <1 1 0> <1 1 0> 0.009 87.8
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.009 194.1
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.010 62.1
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.011 43.9
GaSb (mp-1156) <1 0 0> <1 0 0> 0.011 38.8
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.012 94.1
Au (mp-81) <1 1 0> <1 1 0> 0.013 98.8
Au (mp-81) <1 0 0> <1 0 0> 0.013 69.9
ZrO2 (mp-2858) <1 0 -1> <1 1 1> 0.025 107.6
CsI (mp-614603) <1 1 0> <1 1 0> 0.025 87.8
CsI (mp-614603) <1 0 0> <1 0 0> 0.026 62.1
C (mp-66) <1 1 0> <1 1 0> 0.027 197.6
CdSe (mp-2691) <1 0 0> <1 0 0> 0.027 38.8
Bi2Se3 (mp-541837) <1 0 1> <1 1 0> 0.031 252.5
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.045 116.5
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.049 225.2
WS2 (mp-224) <1 0 1> <1 1 0> 0.050 230.6
MoSe2 (mp-1634) <1 0 1> <1 1 0> 0.052 263.5
CdWO4 (mp-19387) <1 1 1> <1 1 0> 0.064 208.6
Ag (mp-124) <1 1 0> <1 1 0> 0.066 98.8
Ag (mp-124) <1 0 0> <1 0 0> 0.069 69.9
CdS (mp-672) <1 1 0> <1 1 0> 0.070 98.8
Ni (mp-23) <1 0 0> <1 0 0> 0.073 62.1
ZrO2 (mp-2858) <0 1 1> <1 1 0> 0.074 197.6
TePb (mp-19717) <1 1 0> <1 1 0> 0.076 120.8
GaSe (mp-1943) <1 0 1> <1 1 0> 0.081 208.6
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.083 225.2
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.084 296.5
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.087 302.8
SiC (mp-7631) <1 1 0> <1 1 0> 0.096 241.6
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.106 77.6
SiC (mp-8062) <1 0 0> <1 0 0> 0.117 38.8
SiC (mp-11714) <1 0 0> <1 1 0> 0.119 186.7
KCl (mp-23193) <1 1 1> <1 1 1> 0.120 215.2
Te2W (mp-22693) <0 1 1> <1 1 1> 0.121 174.8
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.123 43.9
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.125 186.7
GaSe (mp-1943) <0 0 1> <1 0 0> 0.126 139.8
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.134 230.6
Mg (mp-153) <1 1 0> <1 1 0> 0.144 87.8
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.145 241.6
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.149 285.5
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.157 139.8
Ga2O3 (mp-886) <0 1 0> <1 1 1> 0.160 282.4
Mg (mp-153) <0 0 1> <1 1 0> 0.160 43.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
370 125 125 0 -0 0
125 370 125 0 0 -0
125 125 370 -0 0 0
0 0 -0 87 0 0
-0 0 0 0 87 0
0 -0 0 0 0 87
Compliance Tensor Sij (10-12Pa-1)
3.3 -0.8 -0.8 0 0 0
-0.8 3.3 -0.8 0 0 0
-0.8 -0.8 3.3 0 0 0
0 0 0 11.5 0 0
0 0 0 0 11.5 0
0 0 0 0 0 11.5
Shear Modulus GV
101 GPa
Bulk Modulus KV
207 GPa
Shear Modulus GR
98 GPa
Bulk Modulus KR
207 GPa
Shear Modulus GVRH
100 GPa
Bulk Modulus KVRH
207 GPa
Elastic Anisotropy
0.14
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Be_sv Rh_pv
Final Energy/Atom
-6.1644 eV
Corrected Energy
-12.3289 eV
-12.3289 eV = -12.3289 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58734

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)