material

FeP

ID:

mp-1005

DOI:

10.17188/1185082


Tags: Iron phosphide Iron phosphide (1/1) Iron(III) phosphide

Material Details

Final Magnetic Moment
1.539 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
-0.601 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
6.37 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]
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.001 172.3
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.001 172.3
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.002 335.6
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.005 137.9
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.011 137.9
Al2O3 (mp-1143) <0 0 1> <0 1 1> 0.011 259.4
WS2 (mp-224) <1 1 0> <0 1 1> 0.017 235.8
Fe2O3 (mp-24972) <1 0 0> <0 0 1> 0.023 141.4
LiF (mp-1138) <1 1 1> <1 1 0> 0.028 172.3
YAlO3 (mp-3792) <1 0 0> <0 1 0> 0.047 281.3
Te2Mo (mp-602) <1 1 1> <0 0 1> 0.049 94.3
ZnO (mp-2133) <1 0 1> <1 1 0> 0.054 137.9
Cu (mp-30) <1 0 0> <0 0 1> 0.056 78.6
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.057 158.2
WS2 (mp-224) <1 1 1> <0 1 1> 0.062 235.8
SrTiO3 (mp-4651) <0 0 1> <0 1 1> 0.066 306.5
Te2Mo (mp-602) <1 1 0> <0 0 1> 0.067 94.3
YVO4 (mp-19133) <1 1 1> <0 0 1> 0.068 251.4
WSe2 (mp-1821) <1 1 0> <0 1 0> 0.075 87.9
MoSe2 (mp-1634) <1 1 0> <0 1 0> 0.084 87.9
InAs (mp-20305) <1 0 0> <0 0 1> 0.085 188.6
GaTe (mp-542812) <0 1 0> <0 0 1> 0.092 188.6
SiC (mp-11714) <1 0 1> <0 1 0> 0.093 193.4
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.099 188.6
LiNbO3 (mp-3731) <1 1 1> <0 1 0> 0.099 263.7
CeO2 (mp-20194) <1 0 0> <0 1 1> 0.100 117.9
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.100 137.9
Ni (mp-23) <1 1 1> <0 1 1> 0.101 212.2
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.104 140.6
Si (mp-149) <1 0 0> <0 1 1> 0.106 117.9
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.116 251.4
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.120 148.2
ZrO2 (mp-2858) <1 1 0> <0 1 0> 0.120 158.2
SiC (mp-8062) <1 0 0> <0 0 1> 0.143 94.3
BN (mp-984) <1 1 0> <0 1 1> 0.147 165.1
GaP (mp-2490) <1 1 1> <0 1 1> 0.149 212.2
C (mp-48) <1 1 0> <0 1 1> 0.151 165.1
CaF2 (mp-2741) <1 1 1> <0 1 1> 0.155 212.2
TeO2 (mp-2125) <0 0 1> <0 1 0> 0.160 158.2
InAs (mp-20305) <1 1 1> <0 1 0> 0.160 263.7
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.161 68.9
KTaO3 (mp-3614) <1 0 0> <0 1 0> 0.169 193.4
Al2O3 (mp-1143) <1 0 0> <0 1 0> 0.174 316.4
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.175 267.2
Al (mp-134) <1 0 0> <0 1 0> 0.175 193.4
ZnTe (mp-2176) <1 1 1> <0 1 0> 0.178 263.7
NaCl (mp-22862) <1 0 0> <0 1 0> 0.179 193.4
TeO2 (mp-2125) <1 0 1> <0 1 0> 0.179 158.2
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.179 204.3
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.180 31.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
431 125 94 0 0 0
125 405 116 0 0 0
94 116 143 0 0 0
0 0 0 153 0 0
0 0 0 0 148 0
0 0 0 0 0 142
Compliance Tensor Sij (10-12Pa-1)
2.8 -0.4 -1.5 0 0 0
-0.4 3.3 -2.4 0 0 0
-1.5 -2.4 9.9 0 0 0
0 0 0 6.5 0 0
0 0 0 0 6.7 0
0 0 0 0 0 7.1
Shear Modulus GV
132 GPa
Bulk Modulus KV
183 GPa
Shear Modulus GR
106 GPa
Bulk Modulus KR
135 GPa
Shear Modulus GVRH
119 GPa
Bulk Modulus KVRH
159 GPa
Elastic Anisotropy
1.58
Poisson's Ratio
0.20

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: P Fe_pv
Final Energy/Atom
-7.5344 eV
Corrected Energy
-60.2749 eV
-60.2749 eV = -60.2749 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 633056
  • 43400
  • 62607
  • 43248
  • 15057
  • 633046
  • 633050

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)