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FeP4

Elasticity Data ELA

MP-ID: mp-568328 · Space group: C222_1 (#20)

Basic Information

Formula
FeP4
MP-ID
mp-568328
Elements
2
Sites
10
Density
4.2591
g/cm³
Volume
140.15
ų
Cell a
4.9806
Å
Cell b
5.5221
Å
Cell c
5.6718
Å
α Angle
90.00
°
β Angle
116.04
°
γ Angle
90.00
°
Space Group
C222_1
Point Group
222
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
Stability
No
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
17.40 5.0959 4.2 (0,0,1)
19.84 4.4749 19.0 (1,0,-1)
23.76 3.7449 16.0 (0,1,1)
25.62 3.4767 40.1 (1,1,-1)
31.89 2.8065 100.0 (1,0,-2)
32.43 2.7611 65.9 (0,2,0)
35.22 2.5479 2.7 (0,0,2)
35.89 2.5019 43.1 (1,1,-2)
36.07 2.4903 4.2 (2,0,-1)
38.31 2.3498 39.7 (1,2,-1)
38.93 2.3135 1.3 (0,1,2)
39.70 2.2701 9.0 (2,1,-1)
40.31 2.2374 19.4 (2,0,-2)
43.65 2.0737 14.9 (2,1,-2)
43.65 2.0737 14.9 (2,1,0)
46.12 1.9682 18.5 (1,2,-2)
46.12 1.9682 18.5 (1,2,1)
48.24 1.8865 7.4 (1,0,-3)
48.62 1.8725 1.3 (0,2,2)
51.17 1.7852 4.9 (1,1,-3)
51.17 1.7852 4.9 (1,1,2)
51.30 1.7809 5.0 (2,0,-3)
51.30 1.7809 5.0 (2,0,1)
52.65 1.7383 28.2 (2,2,-2)
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Energy Properties

Formation Energy/atom
-0.34184
eV/atom
Energy/atom
-6.36823
eV/atom
Energy above Hull
0.0282
eV/atom
Uncorrected Energy
-10.3927
eV/atom
Volume/atom
14.02
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.832
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
144.455
GPa
GVRH
118.841
GPa
Young's Modulus E
279.795
GPa
Poisson Ratio ν
0.177
Pugh Ratio K/G
1.216
Vickers Hardness Est.
23.044
GPa
Ductility
Ductile
Anisotropy
0.543
Lame λ
65.228
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
P · 0.800
Element Family
Metalloid-Nonmetal
Solute Fraction
0.200
Interstitial Fraction
0.800

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5430
Homogeneous Poisson ν
0.1770
Debye Temperature
718.2
K
Sound Velocity
5,817.6
m/s
Homogeneity
0.1770

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-568328
Reference Citation

The crystal structure and related material properties of FeP4 were obtained from the Materials Project database (MP-ID: mp-568328, 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_FeP4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98063128
_cell_length_b   5.52209402
_cell_length_c   5.67180154
_cell_angle_alpha   90.00000000
_cell_angle_beta   116.04454078
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeP4
_chemical_formula_sum   'Fe2 P8'
_cell_volume   140.15370208
_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  0.17345400  0.75000000  0.34690700  1.0
  Fe  Fe1  1  0.82654600  0.25000000  0.65309300  1.0
  P  P2  1  0.00218592  0.13418666  0.36466556  1.0
  P  P3  1  0.30724775  0.80259045  0.03688934  1.0
  P  P4  1  0.99781408  0.63418666  0.63533444  1.0
  P  P5  1  0.27035840  0.19740955  0.96311066  1.0
  P  P6  1  0.63752035  0.86581334  0.63533444  1.0
  P  P7  1  0.36247965  0.36581334  0.36466556  1.0
  P  P8  1  0.69275225  0.30259045  0.96311066  1.0
  P  P9  1  0.72964160  0.69740955  0.03688934  1.0
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