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FeP4

Elasticity Data ELA

MP-ID: mp-570553 · Space group: C2/c (#15)

Basic Information

Formula
FeP4
MP-ID
mp-570553
Elements
2
Sites
20
Density
4.1425
g/cm³
Volume
288.20
ų
Cell a
5.0356
Å
Cell b
5.7604
Å
Cell c
11.0489
Å
α Angle
89.47
°
β Angle
88.80
°
γ Angle
64.08
°
Space Group
C2/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
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
18.92 4.6907 5.0 (0,1,1)
19.60 4.5283 7.5 (1,0,0)
19.60 4.5283 7.5 (1,1,0)
21.06 4.2180 29.0 (1,0,1)
21.06 4.2180 29.0 (1,1,1)
23.54 3.7787 5.1 (0,1,-2)
23.54 3.7787 5.1 (0,1,2)
25.19 3.5347 22.5 (1,0,2)
31.01 2.8837 2.2 (1,0,3)
31.01 2.8837 2.2 (1,1,3)
31.41 2.8482 1.5 (1,-1,0)
32.42 2.7616 100.0 (0,0,4)
32.56 2.7501 85.7 (1,-1,-1)
32.56 2.7501 85.7 (1,2,-1)
37.84 2.3778 4.1 (1,0,4)
37.84 2.3778 4.1 (1,1,4)
38.38 2.3454 2.7 (0,2,2)
38.50 2.3382 1.3 (1,0,-4)
39.01 2.3090 11.8 (2,1,2)
39.81 2.2642 34.5 (2,0,0)
40.52 2.2263 8.3 (2,0,1)
40.52 2.2263 8.3 (2,2,1)
40.83 2.2099 3.3 (2,0,-1)
40.83 2.2099 3.3 (2,2,-1)
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Energy Properties

Formation Energy/atom
-0.37004
eV/atom
Energy/atom
-6.39642
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-10.4209
eV/atom
Volume/atom
14.41
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.780
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
135.276
GPa
GVRH
114.390
GPa
Young's Modulus E
267.711
GPa
Poisson Ratio ν
0.170
Pugh Ratio K/G
1.183
Vickers Hardness Est.
23.301
GPa
Ductility
Ductile
Anisotropy
0.426
Lame λ
59.016
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
0.4260
Homogeneous Poisson ν
0.1700
Debye Temperature
707.4
K
Sound Velocity
5,783.2
m/s
Homogeneity
0.1700

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-570553
Reference Citation

The crystal structure and related material properties of FeP4 were obtained from the Materials Project database (MP-ID: mp-570553, 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   5.03563934
_cell_length_b   5.76039566
_cell_length_c   11.04892311
_cell_angle_alpha   89.47422923
_cell_angle_beta   88.79703172
_cell_angle_gamma   64.08156064
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeP4
_chemical_formula_sum   'Fe4 P16'
_cell_volume   288.19890159
_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  0.92446809  0.15106482  0.75000000  1.0
  Fe  Fe1  1  0.07553191  0.84893518  0.25000000  1.0
  Fe  Fe2  1  -0.00000000  0.50000000  0.50000000  1.0
  Fe  Fe3  1  0.50000000  0.50000000  0.00000000  1.0
  P  P4  1  0.45772013  0.20616100  0.47588064  1.0
  P  P5  1  0.66388113  0.79383900  0.97588064  1.0
  P  P6  1  0.13244056  0.81431215  0.45025497  1.0
  P  P7  1  0.05324529  0.81431215  0.04974503  1.0
  P  P8  1  0.54227987  0.79383900  0.52411936  1.0
  P  P9  1  0.62804257  0.14532342  0.28394919  1.0
  P  P10  1  0.77336599  0.85467658  0.78394919  1.0
  P  P11  1  0.94675471  0.18568785  0.95025497  1.0
  P  P12  1  0.46852269  0.46450311  0.79240384  1.0
  P  P13  1  0.37195743  0.85467658  0.71605081  1.0
  P  P14  1  0.33611887  0.20616100  0.02411936  1.0
  P  P15  1  0.22663401  0.14532342  0.21605081  1.0
  P  P16  1  0.93302580  0.53549689  0.29240384  1.0
  P  P17  1  0.86755944  0.18568785  0.54974503  1.0
  P  P18  1  0.06697420  0.46450311  0.70759616  1.0
  P  P19  1  0.53147731  0.53549689  0.20759616  1.0
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