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Ce(FeP3)4

Elasticity Data ELA

MP-ID: mp-16272 · Space group: Im-3 (#204)

Basic Information

Formula
Ce(FeP3)4
MP-ID
mp-16272
Elements
3
Sites
17
Density
5.2423
g/cm³
Volume
232.88
ų
Cell a
6.7130
Å
Cell b
6.7130
Å
Cell c
6.7130
Å
α Angle
109.47
°
β Angle
109.47
°
γ Angle
109.47
°
Space Group
Im-3
Point Group
m-3
Crystal System
Cubic
Bravais Lattice
Cubic I
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
16.17 5.4811 19.9 (1,0,0)
16.17 5.4811 19.9 (1,0,-1)
22.95 3.8758 2.8 (1,1,-1)
28.20 3.1645 24.7 (1,1,0)
32.68 2.7406 86.2 (2,0,0)
36.66 2.4512 100.0 (2,1,-1)
43.69 2.0717 70.9 (2,1,0)
46.88 1.9379 14.1 (2,2,-2)
49.92 1.8270 2.7 (3,0,0)
49.92 1.8270 2.7 (3,1,-2)
52.82 1.7333 8.1 (3,1,-1)
52.82 1.7333 8.1 (3,1,-3)
58.32 1.5823 15.5 (2,2,0)
58.32 1.5823 46.6 (4,0,-2)
60.94 1.5202 21.4 (3,1,0)
60.94 1.5202 22.7 (4,0,-3)
66.01 1.4152 2.0 (3,-1,2)
66.01 1.4152 7.1 (4,1,-2)
68.47 1.3703 2.1 (4,0,0)
68.47 1.3703 4.1 (0,4,0)
70.89 1.3294 6.0 (4,1,-1)
73.27 1.2919 2.6 (1,3,1)
75.62 1.2575 2.8 (3,2,0)
75.62 1.2575 4.6 (5,0,-3)
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Energy Properties

Formation Energy/atom
-0.64717
eV/atom
Energy/atom
-6.81204
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.1372
eV/atom
Volume/atom
13.70
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.521
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
168.858
GPa
GVRH
133.263
GPa
Young's Modulus E
316.522
GPa
Poisson Ratio ν
0.188
Pugh Ratio K/G
1.267
Vickers Hardness Est.
23.527
GPa
Ductility
Ductile
Anisotropy
0.018
Lame λ
80.016
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
P · 0.706
Element Family
Metalloid-Nonmetal
Solute Fraction
0.294
Interstitial Fraction
0.706

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0180
Homogeneous Poisson ν
0.1880
Debye Temperature
691.5
K
Sound Velocity
5,558.9
m/s
Homogeneity
0.1880

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-16272
Reference Citation

The crystal structure and related material properties of Ce(FeP3)4 were obtained from the Materials Project database (MP-ID: mp-16272, 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_Ce(FeP3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.71298839
_cell_length_b   6.71298822
_cell_length_c   6.71298851
_cell_angle_alpha   109.47121847
_cell_angle_beta   109.47121796
_cell_angle_gamma   109.47121950
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce(FeP3)4
_chemical_formula_sum   'Ce1 Fe4 P12'
_cell_volume   232.87658603
_cell_formula_units_Z   1
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
  Ce  Ce0  1  -0.00000000  0.00000000  -0.00000000  1.0
  Fe  Fe1  1  0.50000000  0.00000000  -0.00000000  1.0
  Fe  Fe2  1  -0.00000000  0.00000000  0.50000000  1.0
  Fe  Fe3  1  -0.00000000  0.50000000  -0.00000000  1.0
  Fe  Fe4  1  0.50000000  0.50000000  0.50000000  1.0
  P  P5  1  0.49755608  0.84910502  0.64845105  1.0
  P  P6  1  0.20065497  0.84910502  0.35154895  1.0
  P  P7  1  0.79934503  0.15089498  0.64845105  1.0
  P  P8  1  0.15089498  0.35154895  0.50244392  1.0
  P  P9  1  0.35154895  0.50244392  0.15089498  1.0
  P  P10  1  0.50244392  0.15089498  0.35154895  1.0
  P  P11  1  0.15089498  0.64845105  0.79934503  1.0
  P  P12  1  0.35154895  0.20065497  0.84910502  1.0
  P  P13  1  0.84910502  0.64845105  0.49755608  1.0
  P  P14  1  0.64845105  0.79934503  0.15089498  1.0
  P  P15  1  0.84910502  0.35154895  0.20065497  1.0
  P  P16  1  0.64845105  0.49755608  0.84910502  1.0
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