material

FeP2

ID:

mp-20027

DOI:

10.17188/1195198


Tags: Iron phosphide (1/2)

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
-0.540 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
5.13 g/cm3

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

Decomposes To
Stable
Band Gap
0.434 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
Pnnm [58]
Hall
-P 2 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]
C (mp-66) <1 0 0> <1 1 0> 0.003 63.9
Ni (mp-23) <1 1 0> <0 0 1> 0.008 121.5
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.013 31.9
PbS (mp-21276) <1 0 0> <1 1 0> 0.013 287.5
GdScO3 (mp-5690) <1 1 0> <1 1 0> 0.036 63.9
LaAlO3 (mp-2920) <1 0 0> <0 1 0> 0.044 215.1
NdGaO3 (mp-3196) <1 0 1> <0 1 0> 0.051 107.6
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.053 63.9
ZrO2 (mp-2858) <1 1 1> <0 1 0> 0.054 153.7
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.061 252.0
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.066 54.0
PbSe (mp-2201) <1 0 0> <1 0 1> 0.075 155.4
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.075 95.8
NdGaO3 (mp-3196) <0 0 1> <0 1 0> 0.077 30.7
C (mp-48) <1 0 0> <1 0 1> 0.080 155.4
GaSb (mp-1156) <1 0 0> <1 0 1> 0.089 155.4
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.090 54.0
YAlO3 (mp-3792) <1 0 1> <1 1 1> 0.108 242.7
CdSe (mp-2691) <1 0 0> <1 0 1> 0.110 155.4
GdScO3 (mp-5690) <1 1 1> <0 0 1> 0.124 216.0
ZnO (mp-2133) <1 0 1> <0 1 0> 0.125 199.8
TeO2 (mp-2125) <0 1 0> <0 1 0> 0.130 138.3
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.132 63.9
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.133 175.5
Cu (mp-30) <1 1 1> <0 1 1> 0.134 204.5
MgO (mp-1265) <1 1 1> <0 0 1> 0.137 310.5
TeO2 (mp-2125) <0 1 1> <0 1 0> 0.145 76.8
LiAlO2 (mp-3427) <1 1 0> <1 0 1> 0.155 93.3
Y3Fe5O12 (mp-19648) <1 0 0> <1 1 0> 0.155 159.7
C (mp-48) <1 0 1> <0 1 0> 0.156 138.3
InP (mp-20351) <1 0 0> <1 1 0> 0.164 287.5
C (mp-48) <0 0 1> <1 0 0> 0.173 84.0
LiGaO2 (mp-5854) <1 1 1> <0 1 1> 0.178 225.0
Fe2O3 (mp-24972) <0 0 1> <0 1 1> 0.181 204.5
Fe3O4 (mp-19306) <1 0 0> <1 1 0> 0.189 287.5
AlN (mp-661) <1 1 0> <0 0 1> 0.193 27.0
Ni (mp-23) <1 0 0> <0 0 1> 0.205 121.5
AlN (mp-661) <1 0 0> <1 0 1> 0.206 31.1
PbS (mp-21276) <1 1 1> <1 0 0> 0.210 252.0
NaCl (mp-22862) <1 0 0> <1 1 0> 0.217 31.9
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.220 54.0
SiC (mp-8062) <1 0 0> <1 0 1> 0.221 155.4
BN (mp-984) <0 0 1> <0 1 1> 0.240 143.2
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.247 196.0
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.249 310.5
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.250 140.0
TbScO3 (mp-31119) <1 1 1> <0 0 1> 0.281 216.0
KTaO3 (mp-3614) <1 1 1> <0 1 0> 0.295 169.0
ZnTe (mp-2176) <1 0 0> <1 0 1> 0.296 155.4
YAlO3 (mp-3792) <1 0 0> <0 1 1> 0.296 40.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
404 84 114 0 0 0
84 471 29 0 0 0
114 29 314 0 0 0
0 0 0 96 0 0
0 0 0 0 194 0
0 0 0 0 0 193
Compliance Tensor Sij (10-12Pa-1)
2.8 -0.4 -1 0 0 0
-0.4 2.2 0 0 0 0
-1 0 3.5 0 0 0
0 0 0 10.4 0 0
0 0 0 0 5.2 0
0 0 0 0 0 5.2
Shear Modulus GV
161 GPa
Bulk Modulus KV
183 GPa
Shear Modulus GR
146 GPa
Bulk Modulus KR
177 GPa
Shear Modulus GVRH
154 GPa
Bulk Modulus KVRH
180 GPa
Elastic Anisotropy
0.52
Poisson's Ratio
0.17

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
19.64 -0.00 -0.00
-0.00 22.51 0.00
-0.00 0.00 27.00
Dielectric Tensor εij (total)
42.22 0.00 0.00
0.00 33.48 -0.00
0.00 -0.00 37.11
Polycrystalline dielectric constant εpoly
(electronic contribution)
23.05
Polycrystalline dielectric constant εpoly
(total)
37.60
Refractive Index n
4.80
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
45
U Values
--
Pseudopotentials
VASP PAW: P Fe_pv
Final Energy/Atom
-6.9636 eV
Corrected Energy
-41.7814 eV
-41.7814 eV = -41.7814 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 42904
  • 633072
  • 15027

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)