YCr3F15
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1041853 · Space group: P2_1/m (#11)
Basic Information
Formula
YCr3F15
MP-ID
mp-1041853
Elements
3
Sites
38
Density
2.5996
g/cm³
Volume
676.93
ų
Cell a
12.1092
Å
Cell b
6.4018
Å
Cell c
9.0355
Å
α Angle
75.11
°
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 |
|---|---|---|---|
| 12.50 | 7.0827 | 23.6 | (1,0,1) |
| 14.32 | 6.1869 | 19.8 | (0,1,0) |
| 14.63 | 6.0546 | 16.0 | (2,0,0) |
| 16.95 | 5.2307 | 9.3 | (1,1,1) |
| 20.34 | 4.3661 | 2.8 | (0,0,2) |
| 20.52 | 4.3273 | 100.0 | (2,1,0) |
| 20.94 | 4.2422 | 5.0 | (1,1,-1) |
| 21.21 | 4.1882 | 1.3 | (2,1,1) |
| 21.69 | 4.0974 | 2.7 | (0,1,2) |
| 24.29 | 3.6639 | 4.5 | (3,0,1) |
| 24.55 | 3.6267 | 1.5 | (2,1,-1) |
| 25.15 | 3.5414 | 4.9 | (2,0,2) |
| 26.26 | 3.3934 | 3.8 | (2,1,2) |
| 26.36 | 3.3806 | 1.3 | (3,1,0) |
| 26.91 | 3.3130 | 3.2 | (3,1,1) |
| 27.87 | 3.2009 | 1.4 | (0,1,-2) |
| 28.86 | 3.0935 | 2.4 | (0,2,0) |
| 28.99 | 3.0800 | 1.6 | (1,2,1) |
| 29.51 | 3.0273 | 5.7 | (4,0,0) |
| 29.65 | 3.0134 | 2.3 | (3,1,-1) |
| 30.39 | 2.9409 | 5.0 | (0,1,3) |
| 30.72 | 2.9108 | 5.1 | (0,0,3) |
| 31.30 | 2.8578 | 2.7 | (1,1,3) |
| 31.61 | 2.8301 | 3.1 | (1,0,3) |
Energy Properties
Formation Energy/atom
-2.75499
eV/atom
Energy/atom
-6.13325
eV/atom
Energy above Hull
0.2320
eV/atom
Uncorrected Energy
-5.4529
eV/atom
Volume/atom
17.81
ų
c/a Ratio
0.7462
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
16.0000
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.023640
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
5.5956
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
55.685%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9945
smaller = more stable mixing
VEC
5.053
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.453
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
B
Score
0.529
Family
F-rich Multi-Component
Matrix Element
F · 0.789
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1041853
Reference Citation
The crystal structure and related material properties of YCr3F15 were obtained from the Materials Project database (MP-ID: mp-1041853, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_YCr3F15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.10915000
_cell_length_b 6.40176600
_cell_length_c 9.03547413
_cell_angle_alpha 75.11492570
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCr3F15
_chemical_formula_sum 'Y2 Cr6 F30'
_cell_volume 676.92516554
_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 0.44138900 0.76167000 1.0
Y Y1 1 0.25000000 0.55861100 0.23833000 1.0
Cr Cr2 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr3 1 0.49885600 0.00909000 0.16398900 1.0
Cr Cr4 1 0.50114400 0.99091000 0.83601100 1.0
Cr Cr5 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr6 1 0.00114400 0.00909000 0.16398900 1.0
Cr Cr7 1 0.99885600 0.99091000 0.83601100 1.0
F F8 1 0.75000000 0.63209800 0.54663300 1.0
F F9 1 0.75000000 0.63449100 0.22258900 1.0
F F10 1 0.75000000 0.64037000 0.90368000 1.0
F F11 1 0.25000000 0.36790200 0.45336700 1.0
F F12 1 0.25000000 0.35963000 0.09632000 1.0
F F13 1 0.25000000 0.36550900 0.77741100 1.0
F F14 1 0.42031500 0.11238200 0.64876700 1.0
F F15 1 0.41442400 0.12027500 0.31625500 1.0
F F16 1 0.41688100 0.11434000 0.97504900 1.0
F F17 1 0.57968500 0.88761800 0.35123300 1.0
F F18 1 0.58311900 0.88566000 0.02495100 1.0
F F19 1 0.58557600 0.87972500 0.68374500 1.0
F F20 1 0.08358600 0.76468400 0.53933600 1.0
F F21 1 0.10203000 0.76492500 0.20916700 1.0
F F22 1 0.08112600 0.75169200 0.87979600 1.0
F F23 1 0.91641400 0.23531600 0.46066400 1.0
F F24 1 0.91887400 0.24830800 0.12020400 1.0
F F25 1 0.89797000 0.23507500 0.79083300 1.0
F F26 1 0.58358600 0.23531600 0.46066400 1.0
F F27 1 0.58112600 0.24830800 0.12020400 1.0
F F28 1 0.60203000 0.23507500 0.79083300 1.0
F F29 1 0.41641400 0.76468400 0.53933600 1.0
F F30 1 0.39797000 0.76492500 0.20916700 1.0
F F31 1 0.41887400 0.75169200 0.87979600 1.0
F F32 1 0.07968500 0.11238200 0.64876700 1.0
F F33 1 0.08557600 0.12027500 0.31625500 1.0
F F34 1 0.08311900 0.11434000 0.97504900 1.0
F F35 1 0.92031500 0.88761800 0.35123300 1.0
F F36 1 0.91688100 0.88566000 0.02495100 1.0
F F37 1 0.91442400 0.87972500 0.68374500 1.0
