BaCrF7
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1048114 · Space group: P2_1/c (#14)
Basic Information
Formula
BaCrF7
MP-ID
mp-1048114
Elements
3
Sites
36
Density
3.8963
g/cm³
Volume
549.45
ų
Cell a
10.0010
Å
Cell b
5.5228
Å
Cell c
9.9783
Å
α Angle
85.52
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/c
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 |
|---|---|---|---|
| 12.55 | 7.0529 | 5.3 | (1,0,1) |
| 16.10 | 5.5059 | 3.5 | (0,1,0) |
| 17.74 | 5.0005 | 44.5 | (2,0,0) |
| 17.83 | 4.9739 | 31.1 | (0,0,2) |
| 18.39 | 4.8233 | 55.3 | (1,1,0) |
| 19.87 | 4.4678 | 50.5 | (2,0,1) |
| 19.90 | 4.4615 | 8.6 | (1,1,1) |
| 19.94 | 4.4535 | 5.2 | (1,0,2) |
| 21.01 | 4.2280 | 32.5 | (1,1,-1) |
| 23.14 | 3.8432 | 27.0 | (0,1,2) |
| 24.82 | 3.5874 | 86.4 | (1,1,2) |
| 25.05 | 3.5554 | 1.6 | (0,1,-2) |
| 25.23 | 3.5304 | 58.5 | (2,1,1) |
| 25.25 | 3.5265 | 49.1 | (2,0,2) |
| 26.12 | 3.4113 | 15.7 | (2,1,-1) |
| 26.61 | 3.3500 | 100.0 | (1,1,-2) |
| 28.23 | 3.1609 | 14.1 | (3,0,1) |
| 28.36 | 3.1475 | 25.8 | (1,0,3) |
| 31.37 | 2.8517 | 42.3 | (3,1,0) |
| 31.68 | 2.8242 | 1.1 | (1,1,3) |
| 32.31 | 2.7711 | 1.3 | (3,1,1) |
| 32.33 | 2.7692 | 2.9 | (3,0,2) |
| 32.52 | 2.7530 | 26.6 | (0,2,0) |
| 33.02 | 2.7124 | 1.0 | (3,1,-1) |
Energy Properties
Formation Energy/atom
-2.94383
eV/atom
Energy/atom
-5.71872
eV/atom
Energy above Hull
0.0259
eV/atom
Uncorrected Energy
-5.1373
eV/atom
Volume/atom
15.26
ų
c/a Ratio
0.9977
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
5.7177
μB
Mag. Ordering
FiM
Mag. Sites
8
Magnetization/Volume
0.010410
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.778
Element Family
Metalloid-Nonmetal
Solute Fraction
0.222
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.6837
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
5.6846
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
70.800%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1391
smaller = more stable mixing
VEC
4.778
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6224
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.614
Family
F-rich Multi-Component
Matrix Element
F · 0.778
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1048114
Reference Citation
The crystal structure and related material properties of BaCrF7 were obtained from the Materials Project database (MP-ID: mp-1048114, 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_BaCrF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.00099500
_cell_length_b 5.52278400
_cell_length_c 9.97832273
_cell_angle_alpha 85.52091449
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCrF7
_chemical_formula_sum 'Ba4 Cr4 F28'
_cell_volume 549.45282281
_cell_formula_units_Z 4
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
Ba Ba0 1 0.29214400 0.74303700 0.49293500 1.0
Ba Ba1 1 0.79214400 0.25696300 0.00706500 1.0
Ba Ba2 1 0.70785600 0.25696300 0.50706500 1.0
Ba Ba3 1 0.20785600 0.74303700 0.99293500 1.0
Cr Cr4 1 0.61322200 0.81339800 0.81165300 1.0
Cr Cr5 1 0.38677800 0.18660200 0.18834700 1.0
Cr Cr6 1 0.88677800 0.81339800 0.31165300 1.0
Cr Cr7 1 0.11322200 0.18660200 0.68834700 1.0
F F8 1 0.44966500 0.90884700 0.12867100 1.0
F F9 1 0.03981600 0.65918400 0.36313000 1.0
F F10 1 0.69080300 0.53601900 0.75946700 1.0
F F11 1 0.30919700 0.46398100 0.24053300 1.0
F F12 1 0.45308500 0.10640400 0.35950900 1.0
F F13 1 0.80699500 0.74434400 0.47811100 1.0
F F14 1 0.76418700 0.99293100 0.75945700 1.0
F F15 1 0.95308500 0.89359600 0.14049100 1.0
F F16 1 0.46018400 0.65918400 0.86313000 1.0
F F17 1 0.19080300 0.46398100 0.74053300 1.0
F F18 1 0.05033500 0.90884700 0.62867100 1.0
F F19 1 0.55033500 0.09115300 0.87132900 1.0
F F20 1 0.26418700 0.00706900 0.74054300 1.0
F F21 1 0.96806800 0.59282100 0.91540900 1.0
F F22 1 0.54691500 0.89359600 0.64049100 1.0
F F23 1 0.04691500 0.10640400 0.85950900 1.0
F F24 1 0.23581300 0.00706900 0.24054300 1.0
F F25 1 0.94966500 0.09115300 0.37132900 1.0
F F26 1 0.46806800 0.40717900 0.58459100 1.0
F F27 1 0.96018400 0.34081600 0.63687000 1.0
F F28 1 0.03193200 0.40717900 0.08459100 1.0
F F29 1 0.73581300 0.99293100 0.25945700 1.0
F F30 1 0.53193200 0.59282100 0.41540900 1.0
F F31 1 0.30699500 0.25565600 0.02188900 1.0
F F32 1 0.19300500 0.25565600 0.52188900 1.0
F F33 1 0.69300500 0.74434400 0.97811100 1.0
F F34 1 0.53981600 0.34081600 0.13687000 1.0
F F35 1 0.80919700 0.53601900 0.25946700 1.0
