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U2Fe12P7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-865419 · Space group: P-6 (#174)

Basic Information

Formula
U2Fe12P7
MP-ID
mp-865419
Elements
3
Sites
21
Density
8.9174
g/cm³
Volume
253.81
ų
Cell a
8.9791
Å
Cell b
8.9792
Å
Cell c
3.6351
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6
Point Group
-6
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
11.38 7.7762 19.7 (0,1,-1,0)
11.38 7.7762 19.7 (1,-1,0,0)
11.38 7.7761 19.7 (1,0,-1,0)
19.77 4.4896 25.0 (1,-2,1,0)
19.77 4.4896 25.0 (1,1,-2,0)
19.78 4.4895 25.0 (2,-1,-1,0)
22.87 3.8881 6.6 (0,2,-2,0)
22.87 3.8881 6.6 (2,-2,0,0)
22.87 3.8881 6.6 (2,0,-2,0)
27.08 3.2930 31.3 (0,1,-1,1)
27.08 3.2930 31.3 (1,-1,0,1)
27.08 3.2930 31.3 (1,0,-1,1)
30.41 2.9392 5.1 (1,-3,2,0)
30.41 2.9391 12.2 (2,-3,1,0)
30.41 2.9391 12.2 (1,2,-3,0)
30.41 2.9391 5.1 (3,-2,-1,0)
30.41 2.9391 5.1 (2,1,-3,0)
30.41 2.9391 12.2 (3,-1,-2,0)
31.67 2.8251 1.7 (1,-2,1,1)
31.67 2.8251 1.7 (2,-1,-1,1)
33.76 2.6553 18.5 (0,2,-2,1)
33.76 2.6553 9.3 (2,-2,0,1)
33.76 2.6553 9.3 (2,-2,0,-1)
33.76 2.6553 18.5 (2,0,-2,1)
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Energy Properties

Formation Energy/atom
-0.67994
eV/atom
Energy/atom
-8.40048
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.3380
eV/atom
Volume/atom
12.09
ų
c/a Ratio
0.4048

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
3.2863
μB
Mag. Ordering
FiM
Mag. Sites
14
Magnetization/Volume
0.012950
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.571
Element Family
3d-TM
Solute Fraction
0.429
Interstitial Fraction
0.333

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9099
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.5651
J/mol·K
Ω Parameter
0.3245
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.128%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2378
smaller = more stable mixing
VEC
6.895
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-29.714
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8282
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.725
Family
Fe-rich Alloy
Matrix Element
Fe · 0.571

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-865419
Reference Citation

The crystal structure and related material properties of U2Fe12P7 were obtained from the Materials Project database (MP-ID: mp-865419, 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_U2Fe12P7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.97908774
_cell_length_b   8.97923596
_cell_length_c   3.63505065
_cell_angle_alpha   90.00000618
_cell_angle_beta   89.99999270
_cell_angle_gamma   120.00015155
_symmetry_Int_Tables_number   1
_chemical_formula_structural   U2Fe12P7
_chemical_formula_sum   'U2 Fe12 P7'
_cell_volume   253.81193173
_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
  U  U0  1  0.00000750  0.00000197  0.00000089  1.0
  U  U1  1  0.33334960  0.66668493  0.50000002  1.0
  Fe  Fe2  1  0.81729109  0.60967729  -0.00000005  1.0
  Fe  Fe3  1  0.39031914  0.20761990  -0.00000072  1.0
  Fe  Fe4  1  0.79239089  0.18269592  0.00000056  1.0
  Fe  Fe5  1  0.04962456  0.77354836  0.49999905  1.0
  Fe  Fe6  1  0.22644060  0.27607552  0.49999988  1.0
  Fe  Fe7  1  0.72391888  0.95036276  0.50000019  1.0
  Fe  Fe8  1  0.09925757  0.40005918  0.00000036  1.0
  Fe  Fe9  1  0.59994944  0.69920578  0.00000033  1.0
  Fe  Fe10  1  0.30079362  0.90074372  -0.00000148  1.0
  Fe  Fe11  1  0.88698291  0.43432048  0.50000046  1.0
  Fe  Fe12  1  0.56563819  0.45266615  0.50000002  1.0
  Fe  Fe13  1  0.54735681  0.11298360  0.49999934  1.0
  P  P14  1  0.77737982  0.73344684  0.50000038  1.0
  P  P15  1  0.26657019  0.04396061  0.49999968  1.0
  P  P16  1  0.95605136  0.22260864  0.50000045  1.0
  P  P17  1  0.66667590  0.33332349  0.00000016  1.0
  P  P18  1  0.07336392  0.63764647  -0.00000033  1.0
  P  P19  1  0.36234792  0.43571072  -0.00000001  1.0
  P  P20  1  0.56429210  0.92665767  -0.00000019  1.0
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