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
hP
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 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) |
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
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.571
Element Family
3d-TM
Solute Fraction
0.429
Interstitial Fraction
0.333
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
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
3D Crystal Structure Rendering
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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
