material

CuSnRh2

ID:

mp-30595

DOI:

10.17188/1204982


Tags: Copper rhodium tin (1/2/1)

Material Details

Final Magnetic Moment
0.002 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
NM
Formation Energy / Atom
-0.365 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
10.69 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

Electronic Structure

Topological data for ICSD ID 103092 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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%)

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]
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.000 155.0
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.000 67.1
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.000 67.1
PbSe (mp-2201) <1 0 0> <1 0 0> 0.000 38.8
PbSe (mp-2201) <1 1 0> <1 1 0> 0.000 54.8
PbSe (mp-2201) <1 1 1> <1 1 1> 0.000 67.1
GaSb (mp-1156) <1 0 0> <1 0 0> 0.003 38.8
GaSb (mp-1156) <1 1 0> <1 1 0> 0.003 54.8
GaSb (mp-1156) <1 1 1> <1 1 1> 0.004 67.1
GaSe (mp-1943) <0 0 1> <1 1 1> 0.008 201.4
CsI (mp-614603) <1 0 0> <1 0 0> 0.013 310.0
CdSe (mp-2691) <1 0 0> <1 0 0> 0.014 38.8
CdSe (mp-2691) <1 1 0> <1 1 0> 0.015 54.8
CdSe (mp-2691) <1 1 1> <1 1 1> 0.015 67.1
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.016 219.2
LiF (mp-1138) <1 1 1> <1 1 1> 0.016 201.4
AlN (mp-661) <0 0 1> <1 0 0> 0.018 271.3
BN (mp-984) <0 0 1> <1 1 1> 0.020 201.4
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.021 310.0
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.021 116.3
Ag (mp-124) <1 0 0> <1 0 0> 0.023 155.0
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.024 193.8
Ag (mp-124) <1 1 0> <1 1 0> 0.025 219.2
Ag (mp-124) <1 1 1> <1 1 1> 0.026 268.5
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.030 164.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.037 310.0
Cu (mp-30) <1 0 0> <1 1 0> 0.051 274.0
WS2 (mp-224) <0 0 1> <1 0 0> 0.055 310.0
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.056 310.0
CdTe (mp-406) <1 0 0> <1 0 0> 0.057 348.8
InSb (mp-20012) <1 0 0> <1 0 0> 0.077 348.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.090 38.8
SiC (mp-7631) <1 1 0> <1 1 0> 0.094 164.4
Au (mp-81) <1 0 0> <1 0 0> 0.094 155.0
SiC (mp-8062) <1 1 0> <1 1 0> 0.097 54.8
Au (mp-81) <1 1 0> <1 1 0> 0.102 219.2
Au (mp-81) <1 1 1> <1 1 1> 0.104 268.5
Mg (mp-153) <0 0 1> <1 0 0> 0.107 310.0
TePb (mp-19717) <1 0 0> <1 0 0> 0.108 348.8
CdS (mp-672) <0 0 1> <1 1 1> 0.111 201.4
C (mp-66) <1 1 0> <1 1 0> 0.112 54.8
C (mp-66) <1 1 1> <1 1 1> 0.114 67.1
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.139 67.1
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.147 38.8
Cu (mp-30) <1 1 0> <1 1 0> 0.150 54.8
AlN (mp-661) <1 0 0> <1 0 0> 0.153 348.8
Cu (mp-30) <1 1 1> <1 1 1> 0.154 67.1
GaN (mp-804) <0 0 1> <1 0 0> 0.156 310.0
Te2W (mp-22693) <0 1 0> <1 1 1> 0.156 268.5
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.158 232.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
226 153 153 0 0 0
153 226 153 0 0 0
153 153 226 0 0 0
0 0 0 97 0 0
0 0 0 0 97 0
0 0 0 0 0 97
Compliance Tensor Sij (10-12Pa-1)
9.7 -3.9 -3.9 0 0 0
-3.9 9.7 -3.9 0 0 0
-3.9 -3.9 9.7 0 0 0
0 0 0 10.4 0 0
0 0 0 0 10.4 0
0 0 0 0 0 10.4
Shear Modulus GV
73 GPa
Bulk Modulus KV
177 GPa
Shear Modulus GR
58 GPa
Bulk Modulus KR
177 GPa
Shear Modulus GVRH
65 GPa
Bulk Modulus KVRH
177 GPa
Elastic Anisotropy
1.22
Poisson's Ratio
0.34

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MnNi2Sn (mp-20440) 0.0000 0.010 3
Li2InRh (mp-31442) 0.0000 0.000 3
TiCuHg2 (mp-11882) 0.0000 0.253 3
ZrCdCu2 (mp-11293) 0.0000 0.000 3
LiAl2Pt (mp-30819) 0.0000 0.000 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.088 4
VFeCoGe (mp-1063914) 0.0000 0.000 4
LiMgSbPd (mp-10179) 0.0000 0.096 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
NaIn (mp-20628) 0.0000 0.000 2
AlCu3 (mp-12777) 0.0000 0.025 2
LiZn (mp-1934) 0.0000 0.000 2
LaF3 (mp-13181) 0.0000 0.181 2
CeCd3 (mp-2863) 0.0000 0.000 2
Mg (mp-110) 0.0000 0.022 1
He (mp-23158) 0.0000 0.000 1
Mo (mp-129) 0.0000 0.000 1
Pu (mp-107) 0.0000 0.546 1
Tb (mp-11446) 0.0000 0.148 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: Cu_pv Sn_d Rh_pv
Final Energy/Atom
-6.0569 eV
Corrected Energy
-24.2277 eV
Uncorrected energy = -24.2277 eV Corrected energy = -24.2277 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 103092
Submitted by
User remarks:
  • Copper rhodium tin (1/2/1)

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)