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FeP2

Elasticity Data ELA

MP-ID: mp-20027 · Space group: Pnnm (#58)

Basic Information

Formula
FeP2
MP-ID
mp-20027
Elements
2
Sites
6
Density
5.2057
g/cm³
Volume
75.15
ų
Cell a
2.7154
Å
Cell b
4.9182
Å
Cell c
5.6270
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnnm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
24.03 3.7031 65.2 (0,1,1)
31.81 2.8135 31.7 (0,0,2)
36.54 2.4591 4.8 (0,2,0)
36.75 2.4455 4.4 (1,0,1)
36.80 2.4422 39.8 (0,1,2)
37.85 2.3771 100.0 (1,1,0)
40.01 2.2533 15.0 (0,2,1)
41.23 2.1898 30.2 (1,1,1)
49.21 1.8516 21.7 (0,2,2)
50.25 1.8158 35.1 (1,1,2)
52.19 1.7526 31.6 (0,1,3)
52.79 1.7340 61.1 (1,2,1)
58.65 1.5740 32.8 (0,3,1)
59.94 1.5433 34.3 (1,0,3)
60.52 1.5298 15.3 (1,2,2)
62.25 1.4914 2.8 (0,2,3)
63.14 1.4725 5.9 (1,1,3)
69.20 1.3577 14.0 (2,0,0)
72.28 1.3072 3.4 (1,2,3)
74.43 1.2747 4.4 (2,1,1)
75.74 1.2559 11.5 (1,3,2)
78.17 1.2228 3.8 (2,0,2)
78.30 1.2211 11.4 (0,2,4)
79.10 1.2107 2.0 (1,1,4)
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Energy Properties

Formation Energy/atom
-0.53531
eV/atom
Energy/atom
-6.96897
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.2223
eV/atom
Volume/atom
12.52
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.433
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
175.013
GPa
GVRH
154.075
GPa
Young's Modulus E
357.357
GPa
Poisson Ratio ν
0.160
Pugh Ratio K/G
1.136
Vickers Hardness Est.
29.818
GPa
Ductility
Ductile
Anisotropy
0.503
Lame λ
72.296
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
P · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.667

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5030
Homogeneous Poisson ν
0.1600
Debye Temperature
766.6
K
Sound Velocity
5,981.0
m/s
Homogeneity
0.1600

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-20027
Reference Citation

The crystal structure and related material properties of FeP2 were obtained from the Materials Project database (MP-ID: mp-20027, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_FeP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.71536528
_cell_length_b   4.91822373
_cell_length_c   5.62703023
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeP2
_chemical_formula_sum   'Fe2 P4'
_cell_volume   75.14771676
_cell_formula_units_Z   2
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  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe1  1  0.00000000  -0.00000000  -0.00000000  1.0
  P  P2  1  0.50000000  0.32900046  0.86940035  1.0
  P  P3  1  0.50000000  0.67099954  0.13059965  1.0
  P  P4  1  0.00000000  0.17099954  0.36940135  1.0
  P  P5  1  -0.00000000  0.82900046  0.63059965  1.0
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