material

Ti3As

ID:

mp-12071

DOI:

10.17188/1188550


Tags: Titanium arsenide (3/1)

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
Unknown
Formation Energy / Atom
-0.495 eV

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

Energy Above Hull / Atom
0.026 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
5.73 g/cm3

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

Decomposes To
Ti + Ti4As3
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
Pm3n [223]
Hall
-P 4n 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]
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.001 305.8
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.003 227.0
InSb (mp-20012) <1 1 1> <1 1 1> 0.006 305.8
Au (mp-81) <1 0 0> <1 0 0> 0.009 227.0
CdTe (mp-406) <1 1 1> <1 1 1> 0.012 305.8
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.013 43.7
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.014 305.8
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.026 107.0
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.032 126.1
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.036 218.4
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.037 285.3
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.038 327.8
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.042 176.5
C (mp-66) <1 1 1> <1 0 0> 0.046 176.5
LiF (mp-1138) <1 1 0> <1 1 0> 0.047 71.3
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.052 285.3
Ag (mp-124) <1 0 0> <1 0 0> 0.054 227.0
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.062 227.0
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.066 285.3
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.067 126.1
InAs (mp-20305) <1 1 0> <1 1 0> 0.071 107.0
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.088 107.0
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.098 262.1
BN (mp-984) <0 0 1> <1 0 0> 0.099 176.5
SiC (mp-11714) <0 0 1> <1 1 1> 0.102 131.0
Ge (mp-32) <1 1 1> <1 1 1> 0.103 174.7
Ge (mp-32) <1 1 0> <1 1 0> 0.105 142.7
SiC (mp-7631) <0 0 1> <1 1 1> 0.112 131.0
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.119 142.7
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.120 126.1
C (mp-66) <1 1 0> <1 1 0> 0.124 35.7
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.128 176.5
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.128 321.0
C (mp-66) <1 0 0> <1 0 0> 0.133 25.2
SiC (mp-8062) <1 1 1> <1 1 1> 0.135 131.0
SiC (mp-8062) <1 1 0> <1 1 0> 0.138 107.0
KCl (mp-23193) <1 0 0> <1 0 0> 0.139 201.7
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.164 227.0
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.165 142.7
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.166 142.7
ZnO (mp-2133) <1 1 1> <1 0 0> 0.168 126.1
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.175 174.7
GaAs (mp-2534) <1 1 1> <1 1 1> 0.188 174.7
GaAs (mp-2534) <1 1 0> <1 1 0> 0.192 142.7
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.194 126.1
GaSe (mp-1943) <0 0 1> <1 1 0> 0.203 249.6
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.203 285.3
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.205 151.3
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.205 126.1
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.209 327.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
226 76 76 0 0 0
76 226 76 0 0 0
76 76 226 0 0 0
0 0 0 35 0 0
0 0 0 0 35 0
0 0 0 0 0 35
Compliance Tensor Sij (10-12Pa-1)
5.3 -1.3 -1.3 0 0 0
-1.3 5.3 -1.3 0 0 0
-1.3 -1.3 5.3 0 0 0
0 0 0 29 0 0
0 0 0 0 29 0
0 0 0 0 0 29
Shear Modulus GV
51 GPa
Bulk Modulus KV
126 GPa
Shear Modulus GR
44 GPa
Bulk Modulus KR
126 GPa
Shear Modulus GVRH
47 GPa
Bulk Modulus KVRH
126 GPa
Elastic Anisotropy
0.76
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Ti_pv As
Final Energy/Atom
-7.5832 eV
Corrected Energy
-60.6655 eV
-60.6655 eV = -60.6655 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 611501

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)