material

ZrTiAs

ID:

mp-30147

DOI:

10.17188/1204563


Tags: Zirconium 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
-0.984 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
6.62 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
C (mp-66) <1 0 0> <0 0 1> 0.000 114.9
NaCl (mp-22862) <1 0 0> <0 0 1> 0.004 129.3
PbS (mp-21276) <1 0 0> <0 0 1> 0.010 71.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.012 158.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.015 158.0
BN (mp-984) <0 0 1> <0 0 1> 0.023 114.9
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.025 129.3
SiC (mp-7631) <1 1 1> <1 1 1> 0.033 81.4
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.037 229.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.037 100.6
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.039 80.1
SiC (mp-11714) <1 1 1> <0 0 1> 0.056 273.0
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.059 129.3
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.060 114.9
TiO2 (mp-390) <0 0 1> <0 0 1> 0.063 14.4
MgO (mp-1265) <1 0 0> <0 0 1> 0.071 71.8
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.075 129.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.076 229.9
Al (mp-134) <1 0 0> <0 0 1> 0.078 129.3
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.094 258.6
GaSe (mp-1943) <1 0 1> <0 0 1> 0.096 273.0
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.105 114.9
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.105 215.5
GaSe (mp-1943) <1 0 0> <0 0 1> 0.107 201.1
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.108 160.3
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.110 229.9
ZnO (mp-2133) <1 0 1> <0 0 1> 0.114 215.5
Ag (mp-124) <1 1 0> <0 0 1> 0.127 316.1
InP (mp-20351) <1 0 0> <0 0 1> 0.133 71.8
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.156 129.3
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.162 283.4
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.170 71.8
AlN (mp-661) <1 0 0> <0 0 1> 0.193 158.0
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.198 330.4
SiC (mp-8062) <1 1 1> <0 0 1> 0.198 229.9
BN (mp-984) <1 0 0> <0 0 1> 0.217 57.5
Au (mp-81) <1 1 0> <0 0 1> 0.218 316.1
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.220 175.4
InAs (mp-20305) <1 1 0> <1 1 0> 0.220 160.3
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.222 316.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.229 158.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.229 158.0
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.232 359.2
MoSe2 (mp-1634) <1 1 0> <1 0 1> 0.233 175.4
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.245 160.3
BN (mp-984) <1 0 1> <0 0 1> 0.265 244.2
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.275 129.3
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.289 215.5
TePb (mp-19717) <1 1 0> <1 1 0> 0.294 240.4
C (mp-66) <1 1 0> <1 1 0> 0.301 160.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
200 125 84 0 0 0
125 200 84 0 0 0
84 84 255 0 0 0
0 0 0 69 0 0
0 0 0 0 69 0
0 0 0 0 0 122
Compliance Tensor Sij (10-12Pa-1)
8.6 -4.9 -1.2 0 0 0
-4.9 8.6 -1.2 0 0 0
-1.2 -1.2 4.7 0 0 0
0 0 0 14.6 0 0
0 0 0 0 14.6 0
0 0 0 0 0 8.2
Shear Modulus GV
76 GPa
Bulk Modulus KV
138 GPa
Shear Modulus GR
66 GPa
Bulk Modulus KR
138 GPa
Shear Modulus GVRH
71 GPa
Bulk Modulus KVRH
138 GPa
Elastic Anisotropy
0.79
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
64
U Values
--
Pseudopotentials
VASP PAW: Ti_pv As Zr_sv
Final Energy/Atom
-8.0193 eV
Corrected Energy
-48.1157 eV
-48.1157 eV = -48.1157 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 92989

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)