material

FeP4

ID:

mp-570553

DOI:

10.17188/1275772


Tags: Iron phosphide (1/4)- gamma

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
-0.373 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
4.09 g/cm3

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

Decomposes To
Stable
Band Gap
0.804 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
C2/c [15]
Hall
-C 2yc
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]
MgO (mp-1265) <1 1 0> <1 0 0> 0.015 231.1
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.032 263.3
TiO2 (mp-390) <1 0 1> <0 0 1> 0.039 158.0
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.046 263.3
BN (mp-984) <0 0 1> <0 0 1> 0.051 263.3
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.059 128.4
KP(HO2)2 (mp-23959) <1 0 0> <0 1 1> 0.066 230.8
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.067 263.3
WS2 (mp-224) <1 0 1> <0 1 1> 0.073 230.8
BaTiO3 (mp-5986) <1 1 0> <0 1 1> 0.074 307.7
AlN (mp-661) <1 0 0> <0 0 1> 0.079 158.0
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.091 263.3
GaN (mp-804) <1 1 0> <1 0 0> 0.091 115.5
C (mp-66) <1 0 0> <0 1 1> 0.096 76.9
CdWO4 (mp-19387) <0 1 1> <0 1 0> 0.106 280.4
C (mp-66) <1 1 1> <0 0 1> 0.107 263.3
AlN (mp-661) <1 0 1> <0 1 0> 0.109 336.5
TiO2 (mp-390) <0 0 1> <0 1 1> 0.112 230.8
Mg (mp-153) <1 1 0> <1 0 0> 0.122 115.5
ZnO (mp-2133) <1 0 1> <0 1 0> 0.153 336.5
Ag (mp-124) <1 1 1> <0 0 1> 0.179 210.6
Au (mp-81) <1 1 1> <0 0 1> 0.180 210.6
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.188 128.4
BN (mp-984) <1 1 1> <0 1 1> 0.189 307.7
SiO2 (mp-6930) <1 0 0> <0 1 1> 0.195 307.7
LiGaO2 (mp-5854) <0 1 0> <0 1 1> 0.220 230.8
Mg (mp-153) <1 0 0> <0 0 1> 0.223 263.3
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.228 315.9
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 1 1> 0.244 230.8
LiGaO2 (mp-5854) <0 0 1> <0 1 1> 0.262 307.7
Ag (mp-124) <1 0 0> <0 1 0> 0.266 280.4
CdWO4 (mp-19387) <0 0 1> <0 1 1> 0.268 153.9
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.317 128.4
BN (mp-984) <1 0 0> <0 1 1> 0.318 76.9
Te2W (mp-22693) <0 0 1> <0 0 1> 0.334 263.3
Fe2O3 (mp-24972) <1 0 0> <0 0 1> 0.347 210.6
WSe2 (mp-1821) <1 0 1> <0 1 1> 0.357 153.9
ZnO (mp-2133) <1 1 1> <1 1 0> 0.371 128.4
Au (mp-81) <1 0 0> <0 1 1> 0.381 230.8
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.386 158.0
YVO4 (mp-19133) <0 0 1> <0 1 1> 0.397 153.9
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.404 263.3
Cu (mp-30) <1 0 0> <0 0 1> 0.431 52.7
Ga2O3 (mp-886) <1 0 1> <0 1 1> 0.445 230.8
MgO (mp-1265) <1 0 0> <0 1 1> 0.455 230.8
SiC (mp-7631) <1 0 0> <0 1 1> 0.472 230.8
LiF (mp-1138) <1 1 0> <0 0 1> 0.473 210.6
MgO (mp-1265) <1 1 1> <1 0 1> 0.481 127.8
Ni (mp-23) <1 1 0> <0 0 1> 0.484 52.7
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.484 105.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
314 40 42 0 14 0
40 290 92 0 -19 0
42 92 316 0 5 0
0 0 0 165 0 -15
14 -19 5 0 98 0
0 0 0 -15 0 81
Compliance Tensor Sij (10-12Pa-1)
3.3 -0.4 -0.3 0 -0.5 0
-0.4 3.9 -1.1 0 0.9 0
-0.3 -1.1 3.5 0 -0.4 0
0 0 0 6.2 0 1.1
-0.5 0.9 -0.4 0 10.4 0
0 0 0 1.1 0 12.5
Shear Modulus GV
119 GPa
Bulk Modulus KV
141 GPa
Shear Modulus GR
109 GPa
Bulk Modulus KR
140 GPa
Shear Modulus GVRH
114 GPa
Bulk Modulus KVRH
141 GPa
Elastic Anisotropy
0.44
Poisson's Ratio
0.18

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
18.88 -0.00 -0.15
0.00 18.33 -0.00
-0.15 0.00 21.18
Dielectric Tensor εij (total)
22.95 -0.00 0.22
-0.00 23.28 -0.00
0.22 -0.00 24.78
Polycrystalline dielectric constant εpoly
(electronic contribution)
19.47
Polycrystalline dielectric constant εpoly
(total)
23.67
Refractive Index n
4.41
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
26
U Values
--
Pseudopotentials
VASP PAW: Fe_pv P
Final Energy/Atom
-6.3897 eV
Corrected Energy
-127.7932 eV
-127.7932 eV = -127.7932 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 65415

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)