material

TiAsRh

ID:

mp-505540

DOI:

10.17188/1262578


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

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
-0.883 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
8.16 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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]
YAlO3 (mp-3792) <1 0 0> <0 1 0> 0.006 201.2
KCl (mp-23193) <1 0 0> <0 0 1> 0.016 123.1
Ga2O3 (mp-886) <1 0 1> <0 1 0> 0.018 230.0
Cu (mp-30) <1 0 0> <0 0 1> 0.021 197.0
TeO2 (mp-2125) <0 0 1> <0 1 0> 0.031 258.7
Ni (mp-23) <1 0 0> <1 1 0> 0.032 111.4
YAlO3 (mp-3792) <1 1 0> <1 1 0> 0.043 55.7
GaN (mp-804) <0 0 1> <1 0 0> 0.047 143.1
Ni (mp-23) <1 1 0> <0 1 1> 0.052 227.1
KCl (mp-23193) <1 1 0> <0 0 1> 0.054 172.3
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.065 201.2
Ni (mp-23) <1 1 1> <1 0 0> 0.068 190.8
Te2W (mp-22693) <1 0 0> <0 0 1> 0.069 98.5
SiO2 (mp-6930) <1 1 1> <0 1 0> 0.072 316.2
YAlO3 (mp-3792) <1 0 1> <0 1 1> 0.073 340.6
GdScO3 (mp-5690) <1 0 1> <0 1 1> 0.090 113.5
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.097 161.0
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.102 222.8
Ag (mp-124) <1 0 0> <1 1 0> 0.103 222.8
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.112 55.7
MgF2 (mp-1249) <0 0 1> <1 1 0> 0.119 111.4
Al (mp-134) <1 1 1> <0 1 1> 0.122 113.5
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.133 147.7
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.143 47.7
Si (mp-149) <1 0 0> <0 0 1> 0.143 147.7
ZrO2 (mp-2858) <1 1 1> <0 1 0> 0.150 258.7
InSb (mp-20012) <1 0 0> <1 1 0> 0.155 222.8
BN (mp-984) <1 0 0> <0 1 0> 0.155 57.5
C (mp-48) <1 0 0> <0 1 0> 0.160 57.5
KTaO3 (mp-3614) <1 1 1> <0 1 1> 0.166 113.5
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.169 214.7
TiO2 (mp-390) <1 1 0> <0 1 1> 0.176 264.9
GaSe (mp-1943) <0 0 1> <0 1 0> 0.181 201.2
DyScO3 (mp-31120) <0 1 1> <0 1 1> 0.186 264.9
CdTe (mp-406) <1 0 0> <1 1 0> 0.188 222.8
GaTe (mp-542812) <0 0 1> <1 1 1> 0.199 304.5
CdS (mp-672) <1 0 1> <0 1 0> 0.202 230.0
PbS (mp-21276) <1 1 0> <1 1 1> 0.206 304.5
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.230 214.7
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.237 221.6
Au (mp-81) <1 0 0> <1 1 0> 0.237 222.8
GaN (mp-804) <1 1 0> <0 1 1> 0.239 264.9
ZnO (mp-2133) <1 1 0> <0 0 1> 0.239 270.8
AlN (mp-661) <1 1 0> <0 0 1> 0.244 246.2
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.245 304.5
WS2 (mp-224) <0 0 1> <1 0 0> 0.259 143.1
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.261 143.1
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.263 258.7
C (mp-48) <1 1 0> <0 0 1> 0.265 98.5
TiO2 (mp-2657) <1 0 1> <0 1 0> 0.272 258.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
250 120 132 0 0 0
120 311 145 0 0 0
132 145 260 0 0 0
0 0 0 69 0 0
0 0 0 0 90 0
0 0 0 0 0 85
Compliance Tensor Sij (10-12Pa-1)
5.8 -1.2 -2.3 0 0 0
-1.2 4.6 -2 0 0 0
-2.3 -2 6.1 0 0 0
0 0 0 14.6 0 0
0 0 0 0 11.2 0
0 0 0 0 0 11.8
Shear Modulus GV
77 GPa
Bulk Modulus KV
179 GPa
Shear Modulus GR
75 GPa
Bulk Modulus KR
177 GPa
Shear Modulus GVRH
76 GPa
Bulk Modulus KVRH
178 GPa
Elastic Anisotropy
0.14
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Rh_pv Ti_pv As
Final Energy/Atom
-7.5177 eV
Corrected Energy
-90.2122 eV
-90.2122 eV = -90.2122 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 44052

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)