material

FeP4

ID:

mp-27164

DOI:

10.17188/1201377


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
Unknown
Formation Energy / Atom
-0.373 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
4.12 g/cm3

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

Decomposes To
FeP4
Band Gap
1.077 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/c [14]
Hall
-P 2ybc
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]
LiF (mp-1138) <1 0 0> <1 0 1> 0.001 250.2
Mg (mp-153) <1 0 0> <0 1 0> 0.048 286.0
PbS (mp-21276) <1 1 0> <0 1 0> 0.053 254.2
Te2Mo (mp-602) <1 1 0> <0 1 1> 0.055 283.1
ZnO (mp-2133) <0 0 1> <0 1 0> 0.063 349.5
CdS (mp-672) <1 0 0> <0 1 0> 0.067 286.0
YAlO3 (mp-3792) <0 1 1> <0 1 0> 0.067 95.3
LaAlO3 (mp-2920) <1 0 0> <0 1 0> 0.078 286.0
MgO (mp-1265) <1 1 0> <0 1 0> 0.100 127.1
Cu (mp-30) <1 0 0> <0 0 1> 0.101 316.2
TiO2 (mp-390) <0 0 1> <0 0 1> 0.101 189.7
InAs (mp-20305) <1 0 0> <0 0 1> 0.104 189.7
Mg (mp-153) <1 1 0> <0 1 0> 0.114 286.0
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.117 189.7
Al2O3 (mp-1143) <1 1 1> <0 1 0> 0.118 222.4
ZrO2 (mp-2858) <1 0 -1> <0 1 0> 0.119 254.2
LiNbO3 (mp-3731) <1 0 0> <0 1 0> 0.125 222.4
Te2Mo (mp-602) <1 1 1> <0 1 1> 0.139 283.1
LiNbO3 (mp-3731) <0 0 1> <0 1 0> 0.139 95.3
KCl (mp-23193) <1 1 1> <0 1 0> 0.146 286.0
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.148 317.7
SiC (mp-7631) <1 0 1> <0 1 1> 0.149 141.5
SiC (mp-11714) <1 0 0> <0 1 1> 0.152 283.1
SiC (mp-8062) <1 0 0> <0 0 1> 0.160 189.7
SiC (mp-7631) <1 0 0> <0 1 1> 0.163 141.5
InP (mp-20351) <1 1 0> <0 1 0> 0.165 254.2
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.169 126.5
GaN (mp-804) <0 0 1> <0 1 0> 0.173 286.0
Te2W (mp-22693) <0 0 1> <0 1 0> 0.182 349.5
YAlO3 (mp-3792) <1 1 1> <0 1 0> 0.190 63.5
BN (mp-984) <1 0 0> <0 1 0> 0.205 254.2
LiTaO3 (mp-3666) <0 0 1> <0 1 0> 0.237 95.3
LiGaO2 (mp-5854) <1 0 1> <0 1 0> 0.238 317.7
AlN (mp-661) <1 1 1> <0 1 0> 0.239 286.0
LaF3 (mp-905) <1 0 1> <0 1 0> 0.244 286.0
WSe2 (mp-1821) <1 0 0> <0 1 0> 0.245 254.2
Mg (mp-153) <0 0 1> <1 1 0> 0.255 202.4
CdS (mp-672) <0 0 1> <0 1 0> 0.257 317.7
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.260 202.4
WS2 (mp-224) <0 0 1> <1 1 0> 0.260 202.4
SrTiO3 (mp-4651) <1 0 0> <0 1 0> 0.267 222.4
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.270 288.2
SiC (mp-7631) <0 0 1> <0 0 1> 0.279 316.2
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.281 126.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.282 316.2
Cu (mp-30) <1 1 1> <0 0 1> 0.283 316.2
ZnO (mp-2133) <1 1 1> <0 1 1> 0.285 283.1
InP (mp-20351) <1 0 0> <0 1 0> 0.286 349.5
NaCl (mp-22862) <1 1 0> <0 1 0> 0.288 317.7
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.289 316.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
248 79 82 0 10 0
79 260 78 0 -15 0
82 78 254 0 2 0
0 0 0 133 0 -22
10 -15 2 0 131 0
0 0 0 -22 0 137
Compliance Tensor Sij (10-12Pa-1)
4.8 -1.1 -1.2 0 -0.5 0
-1.1 4.5 -1 0 0.6 0
-1.2 -1 4.6 0 -0.1 0
0 0 0 7.7 0 1.2
-0.5 0.6 -0.1 0 7.7 0
0 0 0 1.2 0 7.5
Shear Modulus GV
115 GPa
Bulk Modulus KV
138 GPa
Shear Modulus GR
109 GPa
Bulk Modulus KR
138 GPa
Shear Modulus GVRH
112 GPa
Bulk Modulus KVRH
138 GPa
Elastic Anisotropy
0.30
Poisson's Ratio
0.18

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: P Fe_pv
Final Energy/Atom
-6.3896 eV
Corrected Energy
-191.6873 eV
-191.6873 eV = -191.6873 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 2413

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)