Basic Information
Formula
FeP
MP-ID
mp-1005
Elements
2
Sites
8
Density
6.3661
g/cm³
Volume
90.58
ų
Cell a
3.0491
Å
Cell b
5.1527
Å
Cell c
5.7656
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.15 | 3.8420 | 4.7 | (0,1,1) |
| 31.02 | 2.8828 | 17.7 | (0,0,2) |
| 33.24 | 2.6954 | 71.4 | (1,0,1) |
| 34.82 | 2.5763 | 21.8 | (0,2,0) |
| 35.69 | 2.5158 | 13.9 | (0,1,2) |
| 37.66 | 2.3884 | 34.3 | (1,1,1) |
| 38.26 | 2.3522 | 1.5 | (0,2,1) |
| 46.13 | 1.9679 | 6.2 | (1,2,0) |
| 46.82 | 1.9405 | 46.7 | (1,1,2) |
| 47.32 | 1.9210 | 52.0 | (0,2,2) |
| 48.90 | 1.8624 | 100.0 | (1,2,1) |
| 50.70 | 1.8007 | 25.8 | (0,1,3) |
| 55.85 | 1.6461 | 13.6 | (0,3,1) |
| 56.61 | 1.6259 | 30.9 | (1,0,3) |
| 56.63 | 1.6253 | 2.5 | (1,2,2) |
| 60.06 | 1.5405 | 2.4 | (0,2,3) |
| 60.75 | 1.5246 | 23.0 | (2,0,0) |
| 64.31 | 1.4485 | 1.5 | (1,3,1) |
| 67.47 | 1.3881 | 3.3 | (0,1,4) |
| 68.21 | 1.3750 | 1.6 | (1,2,3) |
| 69.78 | 1.3477 | 2.8 | (2,0,2) |
| 70.96 | 1.3282 | 1.1 | (1,3,2) |
| 71.97 | 1.3121 | 4.2 | (2,2,0) |
| 72.49 | 1.3039 | 3.2 | (2,1,2) |
Energy Properties
Formation Energy/atom
-0.59734
eV/atom
Energy/atom
-7.54008
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.1040
eV/atom
Volume/atom
11.32
ų
c/a Ratio
1.8909
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.9171
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.021160
μB/ų
Elastic Properties
KVRH
207.432
GPa
GVRH
133.593
GPa
Young's Modulus E
329.947
GPa
Poisson Ratio ν
0.235
Pugh Ratio K/G
1.553
Vickers Hardness Est.
17.943
GPa
Ductility
Ductile
Anisotropy
0.329
Lame λ
118.370
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.500
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3290
Homogeneous Poisson ν
0.2350
Debye Temperature
672.9
K
Sound Velocity
5,076.9
m/s
Homogeneity
0.2350
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1005
Reference Citation
The crystal structure and related material properties of FeP were obtained from the Materials Project database (MP-ID: mp-1005, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_FeP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04914200
_cell_length_b 5.15267400
_cell_length_c 5.76554700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeP
_chemical_formula_sum 'Fe4 P4'
_cell_volume 90.58386212
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.25000000 0.50088800 0.29813500 1.0
Fe Fe1 1 0.75000000 0.49911200 0.70186500 1.0
Fe Fe2 1 0.25000000 0.00088800 0.20186500 1.0
Fe Fe3 1 0.75000000 0.99911200 0.79813500 1.0
P P4 1 0.25000000 0.69088600 0.93292500 1.0
P P5 1 0.75000000 0.30911400 0.06707500 1.0
P P6 1 0.25000000 0.19088600 0.56707500 1.0
P P7 1 0.75000000 0.80911400 0.43292500 1.0
