material

VAsRh
ID:

mp-20395
DOI:

10.17188/1195524

Tags: Rhodium vanadium arsenide (1/1/1)

Material Details

Final Magnetic Moment
0.976 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FM
Formation Energy / Atom
-0.461 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.002 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
8.65 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
V3As + VAs + AsRh2
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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 107965 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES†
Crossing Type
Plane
* Semimetal
† Enforced Semimetal with Line or Plane 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]
LiTaO3 (mp-3666) <1 0 1> <0 1 0> 0.005 228.7
GaTe (mp-542812) <1 0 -1> <1 0 1> 0.008 152.8
Ge (mp-32) <1 0 0> <1 1 0> 0.009 266.1
CdS (mp-672) <1 1 0> <0 1 0> 0.016 200.1
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 1 0> 0.021 106.5
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.022 152.8
Al (mp-134) <1 0 0> <1 1 0> 0.023 212.9
Te2Mo (mp-602) <0 0 1> <1 0 1> 0.024 152.8
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.028 72.1
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.033 269.4
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.034 312.3
GaAs (mp-2534) <1 0 0> <1 1 0> 0.045 266.1
InAs (mp-20305) <1 0 0> <1 0 1> 0.046 152.8
ZnTe (mp-2176) <1 0 0> <1 0 1> 0.046 152.8
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.048 216.2
InAs (mp-20305) <1 1 0> <0 0 1> 0.048 216.2
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.053 288.3
NdGaO3 (mp-3196) <0 1 1> <0 1 1> 0.057 261.4
SiC (mp-8062) <1 0 0> <1 0 1> 0.058 152.8
Mg (mp-153) <1 0 0> <0 1 1> 0.063 149.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.063 264.2
SiC (mp-8062) <1 1 0> <1 0 0> 0.064 134.7
GaN (mp-804) <1 1 1> <1 0 1> 0.065 152.8
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.072 212.9
C (mp-48) <0 0 1> <0 1 0> 0.086 142.9
ZnSe (mp-1190) <1 0 0> <1 1 0> 0.087 266.1
YVO4 (mp-19133) <1 1 0> <0 1 1> 0.092 261.4
GaTe (mp-542812) <0 0 1> <1 0 1> 0.115 152.8
CdSe (mp-2691) <1 1 0> <0 0 1> 0.127 216.2
C (mp-66) <1 1 0> <0 1 0> 0.134 200.1
CdSe (mp-2691) <1 0 0> <1 0 1> 0.134 152.8
Mg (mp-153) <1 1 1> <1 0 1> 0.136 152.8
CdS (mp-672) <0 0 1> <0 0 1> 0.146 288.3
Ga2O3 (mp-886) <1 0 1> <0 1 1> 0.147 186.7
LaF3 (mp-905) <1 0 0> <1 1 0> 0.149 53.2
TePb (mp-19717) <1 0 0> <1 1 0> 0.157 212.9
GaN (mp-804) <1 0 1> <1 0 0> 0.160 134.7
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.162 312.3
GaSb (mp-1156) <1 1 0> <0 0 1> 0.165 216.2
GaSb (mp-1156) <1 0 0> <1 0 1> 0.175 152.8
C (mp-48) <1 0 1> <0 1 0> 0.180 200.1
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.185 266.1
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.188 257.3
CeO2 (mp-20194) <1 0 0> <0 1 1> 0.193 149.4
Si (mp-149) <1 0 0> <0 1 1> 0.195 149.4
YAlO3 (mp-3792) <1 0 1> <0 1 0> 0.199 343.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.200 240.2
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.200 240.2
C (mp-48) <1 0 0> <0 1 0> 0.209 57.2
PbSe (mp-2201) <1 1 0> <0 0 1> 0.222 216.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
239 133 133 0 0 0
133 327 143 0 0 0
133 143 284 0 0 0
0 0 0 65 0 0
0 0 0 0 97 0
0 0 0 0 0 77
Compliance Tensor Sij (10-12Pa-1)
6.3 -1.6 -2.1 0 0 0
-1.6 4.3 -1.4 0 0 0
-2.1 -1.4 5.2 0 0 0
0 0 0 15.4 0 0
0 0 0 0 10.3 0
0 0 0 0 0 12.9
Shear Modulus GV
77 GPa
Bulk Modulus KV
185 GPa
Shear Modulus GR
75 GPa
Bulk Modulus KR
181 GPa
Shear Modulus GVRH
76 GPa
Bulk Modulus KVRH
183 GPa
Elastic Anisotropy
0.17
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
KRbS (mp-28760) 0.2465 0.008 3
SrCaSn (mp-20726) 0.2978 0.000 3
SrCaGe (mp-12418) 0.3201 0.000 3
SrCaPb (mp-21166) 0.2961 0.000 3
VAsRh (mp-934092) 0.0749 0.002 3
Yb3In3Ge2Au (mp-981207) 0.6143 0.000 4
Na2LiGaAs2 (mp-9722) 0.5167 0.000 4
KNa4SnSb3 (mp-6758) 0.5592 0.005 4
K3Na2SnBi3 (mp-568329) 0.5702 0.000 4
K2NaInSb2 (mp-505767) 0.5918 0.000 4
Ca2Si (mp-2517) 0.2064 0.000 2
Na2S (mp-556978) 0.1997 0.040 2
BaF2 (mp-555585) 0.2391 0.040 2
Ca2Sn (mp-22735) 0.2291 0.000 2
Ca2Ge (mp-304) 0.2085 0.000 2
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: V_pv As Rh_pv
Final Energy/Atom
-7.4972 eV
Corrected Energy
-89.9665 eV
-89.9665 eV = -89.9665 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 601550
  • 107965
Submitted by
User remarks:
  • Rhodium vanadium arsenide (1/1/1)

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)