material

Hf2CoP

ID:

mp-29154

DOI:

10.17188/1203282


Tags: Dihafnium cobalt phosphide

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
-0.929 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
11.44 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
P21/m [11]
Hall
-P 2yb
Point Group
2/m
Crystal System
monoclinic

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]
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.007 111.7
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.014 93.5
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.027 132.7
LaF3 (mp-905) <1 1 0> <1 0 0> 0.031 185.8
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.032 93.5
GaN (mp-804) <1 1 1> <0 1 1> 0.033 121.6
GaTe (mp-542812) <1 0 0> <1 0 1> 0.034 223.5
Te2W (mp-22693) <0 0 1> <1 1 1> 0.037 155.3
LiAlO2 (mp-3427) <1 1 1> <0 1 1> 0.043 162.1
LiGaO2 (mp-5854) <1 1 0> <0 1 0> 0.053 143.8
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.056 111.7
LaF3 (mp-905) <1 1 1> <1 1 1> 0.068 103.5
Al2O3 (mp-1143) <1 0 0> <0 1 0> 0.071 251.7
LaF3 (mp-905) <1 0 0> <1 0 0> 0.076 53.1
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.077 56.1
Te2W (mp-22693) <1 1 0> <0 0 1> 0.080 112.2
Mg (mp-153) <1 1 1> <0 1 1> 0.082 121.6
MgF2 (mp-1249) <1 0 0> <1 0 -1> 0.086 188.0
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 0 1> 0.093 149.0
YVO4 (mp-19133) <1 1 0> <1 1 1> 0.099 258.9
CdS (mp-672) <1 1 0> <1 0 1> 0.106 149.0
Fe3O4 (mp-19306) <1 1 0> <0 0 1> 0.108 205.7
Ga2O3 (mp-886) <0 1 0> <0 1 1> 0.109 283.7
SiC (mp-7631) <1 0 1> <0 0 1> 0.109 336.7
KCl (mp-23193) <1 1 1> <0 0 1> 0.113 280.5
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.122 168.3
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.123 93.5
Si (mp-149) <1 1 0> <0 0 1> 0.125 168.3
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.126 205.7
CaF2 (mp-2741) <1 0 0> <0 1 1> 0.130 121.6
GaP (mp-2490) <1 0 0> <0 1 1> 0.130 121.6
Au (mp-81) <1 1 0> <1 0 1> 0.145 74.5
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.146 130.9
InP (mp-20351) <1 1 0> <1 0 1> 0.154 149.0
MgO (mp-1265) <1 1 1> <1 0 1> 0.154 186.2
WS2 (mp-224) <1 0 0> <0 0 1> 0.157 224.4
NdGaO3 (mp-3196) <1 1 0> <0 1 1> 0.161 121.6
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.163 79.6
NdGaO3 (mp-3196) <0 0 1> <0 1 1> 0.172 121.6
Al (mp-134) <1 1 0> <0 0 1> 0.178 205.7
NdGaO3 (mp-3196) <0 1 1> <1 0 1> 0.200 260.7
Te2Mo (mp-602) <1 0 1> <1 0 1> 0.202 111.7
LiGaO2 (mp-5854) <1 0 1> <1 1 1> 0.211 310.6
ZnO (mp-2133) <1 0 1> <1 1 0> 0.224 178.8
DyScO3 (mp-31120) <0 1 1> <1 1 -1> 0.231 269.3
GaTe (mp-542812) <1 0 1> <1 0 1> 0.235 298.0
MgAl2O4 (mp-3536) <1 0 0> <0 1 1> 0.244 202.7
TbScO3 (mp-31119) <0 1 1> <1 1 -1> 0.247 269.3
Cu (mp-30) <1 1 0> <0 0 1> 0.251 18.7
CaCO3 (mp-3953) <1 0 1> <1 0 -1> 0.265 268.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
241 136 96 0 11 0
136 249 121 0 -2 0
96 121 304 0 6 0
0 0 0 108 0 -4
11 -2 6 0 84 0
0 0 0 -4 0 108
Compliance Tensor Sij (10-12Pa-1)
6.2 -3 -0.7 0 -0.8 0
-3 6.5 -1.6 0 0.6 0
-0.7 -1.6 4.2 0 -0.2 0
0 0 0 9.3 0 0.4
-0.8 0.6 -0.2 0 12 0
0 0 0 0.4 0 9.3
Shear Modulus GV
89 GPa
Bulk Modulus KV
167 GPa
Shear Modulus GR
83 GPa
Bulk Modulus KR
165 GPa
Shear Modulus GVRH
86 GPa
Bulk Modulus KVRH
166 GPa
Elastic Anisotropy
0.39
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
48
U Values
--
Pseudopotentials
VASP PAW: P Co Hf_pv
Final Energy/Atom
-9.0346 eV
Corrected Energy
-72.2767 eV
-72.2767 eV = -72.2767 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 84827

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)