material

HfCoAs

ID:

mp-9801

DOI:

10.17188/1316237


Tags: Hafnium cobalt 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
-0.816 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
11.55 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LaF3 (mp-905) <0 0 1> <1 1 0> 0.005 272.9
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.009 106.2
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.011 99.0
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.013 249.9
LiNbO3 (mp-3731) <1 1 1> <0 1 1> 0.014 260.4
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.015 328.9
TbScO3 (mp-31119) <1 0 1> <0 1 1> 0.025 111.6
TiO2 (mp-390) <1 0 0> <0 1 1> 0.031 37.2
DyScO3 (mp-31120) <1 0 1> <0 1 1> 0.034 111.6
TiO2 (mp-390) <1 1 0> <0 1 1> 0.037 260.4
GaSe (mp-1943) <1 0 1> <0 1 0> 0.051 138.8
YVO4 (mp-19133) <1 0 1> <0 1 0> 0.059 138.8
Ge (mp-32) <1 0 0> <1 0 1> 0.081 265.5
GaAs (mp-2534) <1 0 0> <1 0 1> 0.096 265.5
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.100 249.9
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.101 247.5
MgAl2O4 (mp-3536) <1 0 0> <1 0 1> 0.110 265.5
GdScO3 (mp-5690) <1 0 1> <0 1 1> 0.118 111.6
InAs (mp-20305) <1 1 1> <1 1 0> 0.119 327.4
SiC (mp-7631) <1 0 0> <1 1 0> 0.122 327.4
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.123 222.8
ZnSe (mp-1190) <1 0 0> <1 0 1> 0.124 265.5
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.126 148.5
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.131 163.7
Si (mp-149) <1 0 0> <0 0 1> 0.133 148.5
LiAlO2 (mp-3427) <1 0 1> <1 0 1> 0.142 212.4
ZnTe (mp-2176) <1 1 1> <1 1 0> 0.143 327.4
KCl (mp-23193) <1 0 0> <0 0 1> 0.149 123.8
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.178 327.4
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.180 141.0
SiC (mp-8062) <1 1 1> <0 1 1> 0.183 334.7
ZrO2 (mp-2858) <0 1 1> <1 1 0> 0.188 272.9
Ag (mp-124) <1 0 0> <0 1 1> 0.196 260.4
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.201 187.9
Au (mp-81) <1 0 0> <0 1 1> 0.201 260.4
GaTe (mp-542812) <1 0 1> <0 1 0> 0.214 194.3
Ni (mp-23) <1 1 1> <0 0 1> 0.216 148.5
BN (mp-984) <0 0 1> <0 1 1> 0.219 148.8
C (mp-48) <0 0 1> <0 0 1> 0.221 74.3
TiO2 (mp-2657) <1 0 1> <0 1 0> 0.228 305.4
KCl (mp-23193) <1 1 0> <0 0 1> 0.233 173.3
LaF3 (mp-905) <1 0 1> <0 1 0> 0.240 138.8
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.242 141.0
Ag (mp-124) <1 1 0> <0 1 0> 0.249 194.3
WS2 (mp-224) <1 0 0> <0 0 1> 0.256 272.3
BN (mp-984) <1 1 0> <0 0 1> 0.257 99.0
KTaO3 (mp-3614) <1 1 1> <0 1 1> 0.265 111.6
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.266 159.3
Ni (mp-23) <1 1 0> <0 1 1> 0.269 223.2
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.272 141.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
282 118 131 0 0 0
118 295 138 0 0 0
131 138 284 0 0 0
0 0 0 94 0 0
0 0 0 0 111 0
0 0 0 0 0 101
Compliance Tensor Sij (10-12Pa-1)
4.8 -1.1 -1.7 0 0 0
-1.1 4.7 -1.7 0 0 0
-1.7 -1.7 5.1 0 0 0
0 0 0 10.6 0 0
0 0 0 0 9 0
0 0 0 0 0 9.9
Shear Modulus GV
93 GPa
Bulk Modulus KV
181 GPa
Shear Modulus GR
91 GPa
Bulk Modulus KR
181 GPa
Shear Modulus GVRH
92 GPa
Bulk Modulus KVRH
181 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: Co As Hf_pv
Final Energy/Atom
-8.0567 eV
Corrected Energy
-96.6799 eV
-96.6799 eV = -96.6799 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 406953

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)