material

HfAs2

ID:

mp-29646

DOI:

10.17188/1204133


Tags: Hafnium arsenide (1/2)

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
-0.755 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
9.53 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]
CdS (mp-672) <1 0 1> <0 0 1> 0.011 228.0
CdWO4 (mp-19387) <1 0 1> <0 1 0> 0.019 134.0
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.020 210.5
GaP (mp-2490) <1 1 1> <1 1 0> 0.023 210.5
ZnO (mp-2133) <1 0 1> <0 0 1> 0.027 177.3
YAlO3 (mp-3792) <1 1 0> <0 1 1> 0.043 168.0
ZnO (mp-2133) <1 1 1> <0 1 1> 0.048 126.0
YAlO3 (mp-3792) <1 0 0> <0 1 0> 0.049 201.0
MgO (mp-1265) <1 1 1> <1 1 0> 0.051 280.7
TeO2 (mp-2125) <0 1 1> <0 1 0> 0.055 301.4
InP (mp-20351) <1 1 0> <1 0 1> 0.058 200.0
LiGaO2 (mp-5854) <1 1 0> <0 1 0> 0.068 334.9
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.079 266.7
C (mp-66) <1 1 0> <1 0 1> 0.082 200.0
AlN (mp-661) <1 0 0> <0 0 1> 0.111 202.7
GaN (mp-804) <0 0 1> <1 1 0> 0.116 280.7
SiO2 (mp-6930) <0 0 1> <1 1 0> 0.117 280.7
SrTiO3 (mp-4651) <1 0 0> <1 0 1> 0.121 133.3
Te2Mo (mp-602) <1 0 1> <1 1 0> 0.132 280.7
BN (mp-984) <0 0 1> <0 1 0> 0.133 201.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.146 202.7
ZrO2 (mp-2858) <1 1 0> <0 1 0> 0.146 201.0
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.147 202.7
TbScO3 (mp-31119) <0 1 1> <1 0 1> 0.148 266.7
Au (mp-81) <1 0 0> <0 1 1> 0.151 210.0
Mg (mp-153) <1 0 1> <0 1 1> 0.151 210.0
ZnO (mp-2133) <1 1 0> <1 1 0> 0.158 210.5
Ni (mp-23) <1 1 1> <1 1 0> 0.161 280.7
DyScO3 (mp-31120) <1 1 0> <0 1 1> 0.166 126.0
MgF2 (mp-1249) <1 0 1> <0 1 1> 0.167 210.0
TiO2 (mp-390) <1 1 1> <0 0 1> 0.186 329.3
YAlO3 (mp-3792) <0 1 0> <0 1 0> 0.189 234.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.203 246.7
TbScO3 (mp-31119) <1 1 0> <0 1 1> 0.203 126.0
AlN (mp-661) <0 0 1> <1 0 0> 0.212 185.0
Ag (mp-124) <1 0 0> <0 1 1> 0.223 210.0
Si (mp-149) <1 1 1> <1 1 0> 0.234 210.5
C (mp-48) <0 0 1> <0 1 0> 0.235 167.5
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.242 246.7
CeO2 (mp-20194) <1 1 1> <1 1 0> 0.246 210.5
SrTiO3 (mp-4651) <1 1 0> <0 1 1> 0.248 126.0
Ag (mp-124) <1 1 1> <0 0 1> 0.249 329.3
SiC (mp-11714) <0 0 1> <0 0 1> 0.256 253.3
Au (mp-81) <1 1 0> <1 0 1> 0.258 200.0
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.260 185.0
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.264 234.5
InP (mp-20351) <1 0 0> <0 1 1> 0.266 210.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.271 253.3
C (mp-66) <1 0 0> <0 1 1> 0.273 126.0
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.279 308.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
204 62 82 0 0 0
62 227 61 0 0 0
82 61 192 0 0 0
0 0 0 67 0 0
0 0 0 0 99 0
0 0 0 0 0 75
Compliance Tensor Sij (10-12Pa-1)
6.1 -1 -2.3 0 0 0
-1 5 -1.1 0 0 0
-2.3 -1.1 6.5 0 0 0
0 0 0 15 0 0
0 0 0 0 10.1 0
0 0 0 0 0 13.2
Shear Modulus GV
76 GPa
Bulk Modulus KV
115 GPa
Shear Modulus GR
74 GPa
Bulk Modulus KR
115 GPa
Shear Modulus GVRH
75 GPa
Bulk Modulus KVRH
115 GPa
Elastic Anisotropy
0.17
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: As Hf_pv
Final Energy/Atom
-7.1786 eV
Corrected Energy
-86.1432 eV
-86.1432 eV = -86.1432 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 42916

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)