YFe3F15
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1041792 · Space group: P2_1/m (#11)
Basic Information
Formula
YFe3F15
MP-ID
mp-1041792
Elements
3
Sites
38
Density
3.0254
g/cm³
Volume
594.33
ų
Cell a
11.2635
Å
Cell b
5.8968
Å
Cell c
9.3529
Å
α Angle
73.09
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 12.63 | 7.0064 | 27.4 | (1,0,1) |
| 15.71 | 5.6417 | 12.1 | (0,1,0) |
| 15.74 | 5.6318 | 13.9 | (2,0,0) |
| 17.58 | 5.0443 | 1.3 | (1,1,0) |
| 17.80 | 4.9836 | 8.6 | (1,1,1) |
| 19.84 | 4.4741 | 1.8 | (0,0,2) |
| 21.46 | 4.1408 | 1.9 | (0,1,2) |
| 22.30 | 3.9858 | 100.0 | (2,1,0) |
| 22.37 | 3.9742 | 4.5 | (1,1,-1) |
| 22.48 | 3.9556 | 1.1 | (2,1,1) |
| 25.43 | 3.5032 | 6.4 | (2,0,2) |
| 25.73 | 3.4621 | 3.2 | (3,0,1) |
| 26.72 | 3.3361 | 3.1 | (2,1,2) |
| 28.56 | 3.1256 | 2.3 | (3,1,0) |
| 28.69 | 3.1110 | 4.1 | (3,1,1) |
| 28.85 | 3.0945 | 3.0 | (0,1,-2) |
| 29.52 | 3.0256 | 7.2 | (0,1,3) |
| 29.96 | 2.9828 | 3.1 | (0,0,3) |
| 30.60 | 2.9220 | 6.6 | (1,1,3) |
| 31.02 | 2.8834 | 6.9 | (1,0,3) |
| 31.37 | 2.8514 | 2.3 | (1,2,1) |
| 31.72 | 2.8209 | 3.5 | (0,2,0) |
| 31.78 | 2.8159 | 4.5 | (4,0,0) |
| 31.81 | 2.8130 | 2.1 | (3,1,-1) |
Energy Properties
Formation Energy/atom
-2.17215
eV/atom
Energy/atom
-5.36361
eV/atom
Energy above Hull
0.4605
eV/atom
Uncorrected Energy
-4.6427
eV/atom
Volume/atom
15.64
ų
c/a Ratio
0.8304
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.0406
μB
Mag. Ordering
FiM
Mag. Sites
10
Magnetization/Volume
0.006800
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.789
Element Family
Metalloid-Nonmetal
Solute Fraction
0.211
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.6330
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
5.2631
J/mol·K
Ω Parameter
11.1595
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
55.246%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9465
smaller = more stable mixing
VEC
5.368
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.199
kJ/mol; negative = exothermic mixing
Entropy Norm
0.5762
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.424
Family
F-rich Multi-Component
Matrix Element
F · 0.789
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1041792
Reference Citation
The crystal structure and related material properties of YFe3F15 were obtained from the Materials Project database (MP-ID: mp-1041792, 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_YFe3F15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.26351700
_cell_length_b 5.89678600
_cell_length_c 9.35285763
_cell_angle_alpha 73.08560806
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YFe3F15
_chemical_formula_sum 'Y2 Fe6 F30'
_cell_volume 594.33031563
_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
Y Y0 1 0.75000000 0.51675700 0.73877700 1.0
Y Y1 1 0.25000000 0.48324300 0.26122300 1.0
Fe Fe2 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe3 1 0.49236000 0.03186400 0.15581500 1.0
Fe Fe4 1 0.50764000 0.96813600 0.84418500 1.0
Fe Fe5 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe6 1 0.00764000 0.03186400 0.15581500 1.0
Fe Fe7 1 0.99236000 0.96813600 0.84418500 1.0
F F8 1 0.75000000 0.60240600 0.49703000 1.0
F F9 1 0.75000000 0.60871400 0.28997000 1.0
F F10 1 0.75000000 0.61487600 0.93265900 1.0
F F11 1 0.25000000 0.39759400 0.50297000 1.0
F F12 1 0.25000000 0.38512400 0.06734100 1.0
F F13 1 0.25000000 0.39128600 0.71003000 1.0
F F14 1 0.42226100 0.10371000 0.64713300 1.0
F F15 1 0.39621800 0.16977700 0.31376000 1.0
F F16 1 0.40999900 0.12656200 0.96159100 1.0
F F17 1 0.57773900 0.89629000 0.35286700 1.0
F F18 1 0.59000100 0.87343800 0.03840900 1.0
F F19 1 0.60378200 0.83022300 0.68624000 1.0
F F20 1 0.09282700 0.74993500 0.53794900 1.0
F F21 1 0.11421200 0.76056200 0.21850900 1.0
F F22 1 0.08344800 0.70664600 0.88811400 1.0
F F23 1 0.90717300 0.25006500 0.46205100 1.0
F F24 1 0.91655200 0.29335400 0.11188600 1.0
F F25 1 0.88578800 0.23943800 0.78149100 1.0
F F26 1 0.59282700 0.25006500 0.46205100 1.0
F F27 1 0.58344800 0.29335400 0.11188600 1.0
F F28 1 0.61421200 0.23943800 0.78149100 1.0
F F29 1 0.40717300 0.74993500 0.53794900 1.0
F F30 1 0.38578800 0.76056200 0.21850900 1.0
F F31 1 0.41655200 0.70664600 0.88811400 1.0
F F32 1 0.07773900 0.10371000 0.64713300 1.0
F F33 1 0.10378200 0.16977700 0.31376000 1.0
F F34 1 0.09000100 0.12656200 0.96159100 1.0
F F35 1 0.92226100 0.89629000 0.35286700 1.0
F F36 1 0.90999900 0.87343800 0.03840900 1.0
F F37 1 0.89621800 0.83022300 0.68624000 1.0
