material

FeP4

ID:

mp-568328

DOI:

10.17188/1274370


Tags: Iron phosphide (1/4)

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
Non-magnetic
Formation Energy / Atom
-0.361 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.013 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
4.21 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
FeP4
Band Gap
0.829 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
C2221 [20]
Hall
C 2c 2
Point Group
222
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]
GdScO3 (mp-5690) <0 1 0> <0 1 0> 0.014 221.8
WS2 (mp-224) <1 1 1> <1 1 0> 0.015 315.5
SiO2 (mp-6930) <0 0 1> <0 1 1> 0.018 174.9
WS2 (mp-224) <1 1 0> <1 1 0> 0.020 315.5
SiO2 (mp-6930) <1 0 0> <0 1 0> 0.036 27.7
YAlO3 (mp-3792) <1 1 1> <0 1 0> 0.038 249.5
BN (mp-984) <1 0 0> <0 0 1> 0.040 153.9
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.061 170.0
ZrO2 (mp-2858) <1 1 0> <0 1 0> 0.065 360.4
BN (mp-984) <0 0 1> <0 0 1> 0.081 153.9
Ga2O3 (mp-886) <1 1 0> <0 1 1> 0.095 291.5
WSe2 (mp-1821) <1 1 0> <0 1 1> 0.096 174.9
Mg (mp-153) <1 0 1> <0 1 0> 0.131 360.4
CaCO3 (mp-3953) <0 0 1> <0 1 1> 0.134 174.9
ZnO (mp-2133) <0 0 1> <1 1 0> 0.137 189.3
GaN (mp-804) <1 0 0> <0 1 0> 0.150 305.0
C (mp-66) <1 1 1> <0 1 1> 0.157 174.9
AlN (mp-661) <1 0 0> <0 1 0> 0.172 110.9
CdWO4 (mp-19387) <1 0 0> <0 1 0> 0.174 249.5
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.179 256.5
CaCO3 (mp-3953) <1 0 0> <0 1 1> 0.185 174.9
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.187 256.5
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.190 189.3
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.191 189.3
TbScO3 (mp-31119) <0 1 0> <0 1 0> 0.196 221.8
GaN (mp-804) <0 0 1> <0 1 0> 0.206 194.1
Ni (mp-23) <1 0 0> <0 1 1> 0.209 174.9
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 0.226 249.5
C (mp-66) <1 0 0> <0 0 1> 0.230 51.3
LiF (mp-1138) <1 1 1> <0 0 1> 0.233 205.2
ZrO2 (mp-2858) <1 1 -1> <0 1 0> 0.245 138.6
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.249 256.5
GdScO3 (mp-5690) <0 1 1> <0 1 0> 0.255 55.4
GaN (mp-804) <1 0 1> <0 1 0> 0.294 305.0
AlN (mp-661) <1 0 1> <0 1 0> 0.299 249.5
SiO2 (mp-6930) <1 0 1> <0 1 0> 0.333 138.6
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.334 63.1
SiC (mp-11714) <1 0 1> <1 1 1> 0.337 162.6
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.343 63.1
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.345 63.1
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.347 252.4
DyScO3 (mp-31120) <0 1 0> <0 1 0> 0.352 221.8
NdGaO3 (mp-3196) <1 0 1> <1 1 0> 0.355 315.5
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.382 315.5
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.401 63.1
YVO4 (mp-19133) <1 1 1> <1 0 0> 0.413 170.0
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.416 256.5
Mg (mp-153) <1 0 0> <0 1 0> 0.424 305.0
Mg (mp-153) <0 0 1> <0 1 0> 0.439 138.6
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.448 189.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
342 18 37 0 0 0
18 283 93 0 0 0
37 93 341 0 0 0
0 0 0 171 0 0
0 0 0 0 106 0
0 0 0 0 0 72
Compliance Tensor Sij (10-12Pa-1)
3 -0.1 -0.3 0 0 0
-0.1 3.9 -1 0 0 0
-0.3 -1 3.2 0 0 0
0 0 0 5.8 0 0
0 0 0 0 9.4 0
0 0 0 0 0 14
Shear Modulus GV
124 GPa
Bulk Modulus KV
140 GPa
Shear Modulus GR
112 GPa
Bulk Modulus KR
138 GPa
Shear Modulus GVRH
118 GPa
Bulk Modulus KVRH
139 GPa
Elastic Anisotropy
0.56
Poisson's Ratio
0.17

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.15139 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00050 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.06711
Piezoelectric Modulus ‖eijmax
0.04195 C/m2
Crystallographic Direction vmax
1.00000
1.00000
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
52
U Values
--
Pseudopotentials
VASP PAW: Fe_pv P
Final Energy/Atom
-6.3769 eV
Corrected Energy
-63.7688 eV
-63.7688 eV = -63.7688 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 2442

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)