material

Fe2P

ID:

mp-778

DOI:

10.17188/1305394


Tags: Barringerite Iron phosphide (2/1) - hexagonal Iron phosphide (2/1)

Material Details

Final Magnetic Moment
9.072 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
-0.458 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
7.08 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
P62m [189]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal

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]
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.002 299.0
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.003 204.7
BN (mp-984) <0 0 1> <0 0 1> 0.008 87.7
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.015 139.6
C (mp-48) <0 0 1> <0 0 1> 0.015 204.7
GaN (mp-804) <0 0 1> <0 0 1> 0.016 117.0
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.021 87.7
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.023 159.5
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.029 279.1
GaSe (mp-1943) <0 0 1> <0 0 1> 0.040 87.7
GaN (mp-804) <1 0 0> <1 0 1> 0.045 318.5
LiF (mp-1138) <1 1 0> <1 0 1> 0.046 70.8
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.050 87.7
SiC (mp-11714) <1 1 0> <1 1 1> 0.051 271.5
Ge (mp-32) <1 0 0> <1 0 0> 0.062 99.7
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.065 87.7
C (mp-66) <1 1 1> <0 0 1> 0.066 87.7
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.071 179.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.072 99.7
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.084 139.6
GaAs (mp-2534) <1 0 0> <1 0 0> 0.085 99.7
CaCO3 (mp-3953) <1 0 0> <1 1 0> 0.086 172.6
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.108 117.0
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.110 204.7
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.114 159.5
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.115 99.7
Si (mp-149) <1 1 1> <0 0 1> 0.119 204.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.125 204.7
TeO2 (mp-2125) <1 0 0> <1 0 1> 0.126 70.8
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.126 263.2
LiF (mp-1138) <1 1 1> <0 0 1> 0.126 29.2
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.131 219.3
YVO4 (mp-19133) <1 0 0> <1 0 1> 0.132 318.5
SiC (mp-7631) <0 0 1> <0 0 1> 0.137 204.7
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.148 172.6
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.151 172.6
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.153 279.1
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.157 172.6
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.166 139.6
CdS (mp-672) <1 0 0> <1 0 0> 0.171 199.4
CdS (mp-672) <1 1 0> <1 1 0> 0.172 345.3
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.183 241.7
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.187 318.5
MoSe2 (mp-1634) <1 0 1> <1 1 1> 0.198 316.8
YVO4 (mp-19133) <0 0 1> <1 1 0> 0.200 103.6
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.201 263.2
PbSe (mp-2201) <1 1 1> <0 0 1> 0.204 204.7
BN (mp-984) <1 0 0> <1 1 0> 0.218 172.6
YAlO3 (mp-3792) <1 0 0> <1 0 1> 0.219 318.5
Cu (mp-30) <1 0 0> <1 1 0> 0.222 103.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
329 138 177 0 0 0
138 329 177 0 0 0
177 177 298 0 0 0
0 0 0 102 0 0
0 0 0 0 102 0
0 0 0 0 0 95
Compliance Tensor Sij (10-12Pa-1)
4.6 -0.7 -2.3 0 0 0
-0.7 4.6 -2.3 0 0 0
-2.3 -2.3 6.1 0 0 0
0 0 0 9.8 0 0
0 0 0 0 9.8 0
0 0 0 0 0 10.5
Shear Modulus GV
91 GPa
Bulk Modulus KV
216 GPa
Shear Modulus GR
87 GPa
Bulk Modulus KR
216 GPa
Shear Modulus GVRH
89 GPa
Bulk Modulus KVRH
216 GPa
Elastic Anisotropy
0.23
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
35
U Values
--
Pseudopotentials
VASP PAW: P Fe_pv
Final Energy/Atom
-7.9007 eV
Corrected Energy
-71.1061 eV
-71.1061 eV = -71.1061 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 70113
  • 42402
  • 70115
  • 633060
  • 633061
  • 246856
  • 246858
  • 633058
  • 200529
  • 85561
  • 603609
  • 44345
  • 169787
  • 633048

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)