BaCaSnF7
High-Entropy Materials HEAMP-ID: mp-1041385 · Space group: P2_1/c (#14)
Basic Information
Formula
BaCaSnF7
MP-ID
mp-1041385
Elements
4
Sites
40
Density
4.4848
g/cm³
Volume
635.51
ų
Cell a
10.7998
Å
Cell b
5.9153
Å
Cell c
9.9521
Å
α Angle
88.33
°
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 |
|---|---|---|---|
| 16.42 | 5.3999 | 2.4 | (2,0,0) |
| 17.83 | 4.9740 | 1.0 | (0,0,2) |
| 18.70 | 4.7458 | 32.9 | (2,0,1) |
| 19.10 | 4.6479 | 12.2 | (1,1,1) |
| 19.50 | 4.5514 | 21.7 | (1,1,-1) |
| 19.65 | 4.5178 | 3.3 | (1,0,2) |
| 23.03 | 3.8622 | 6.7 | (0,1,2) |
| 23.88 | 3.7265 | 95.7 | (2,1,1) |
| 24.21 | 3.6762 | 30.3 | (2,1,-1) |
| 24.33 | 3.6585 | 27.4 | (2,0,2) |
| 24.48 | 3.6366 | 75.7 | (1,1,2) |
| 25.12 | 3.5449 | 100.0 | (1,1,-2) |
| 26.33 | 3.3851 | 14.8 | (3,0,1) |
| 28.15 | 3.1699 | 34.7 | (1,0,3) |
| 29.04 | 3.0749 | 35.6 | (3,1,0) |
| 30.23 | 2.9564 | 37.1 | (0,2,0) |
| 30.29 | 2.9504 | 1.1 | (3,1,1) |
| 30.56 | 2.9253 | 7.4 | (3,1,-1) |
| 30.66 | 2.9163 | 1.3 | (3,0,2) |
| 31.37 | 2.8515 | 2.6 | (1,2,0) |
| 31.65 | 2.8268 | 2.5 | (1,1,3) |
| 31.66 | 2.8257 | 6.2 | (2,0,3) |
| 32.42 | 2.7619 | 3.0 | (1,1,-3) |
| 32.42 | 2.7617 | 2.5 | (1,2,1) |
Energy Properties
Formation Energy/atom
-3.50667
eV/atom
Energy/atom
-5.64029
eV/atom
Energy above Hull
0.1318
eV/atom
Uncorrected Energy
-5.3169
eV/atom
Volume/atom
15.89
ų
c/a Ratio
0.9215
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.1629
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.004980
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.700
Element Family
Metalloid-Nonmetal
Solute Fraction
0.300
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9404
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.8189
J/mol·K
Ω Parameter
1.5933
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
70.964%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.2635
smaller = more stable mixing
VEC
4.300
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.470
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6784
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1041385
Reference Citation
The crystal structure and related material properties of BaCaSnF7 were obtained from the Materials Project database (MP-ID: mp-1041385, 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_BaCaSnF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.79982700
_cell_length_b 5.91530700
_cell_length_c 9.95213221
_cell_angle_alpha 88.32958365
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCaSnF7
_chemical_formula_sum 'Ba4 Ca4 Sn4 F28'
_cell_volume 635.51474255
_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 0.32012200 0.73159100 0.50241400 1.0
Ba Ba1 1 0.82012200 0.26840900 0.99758600 1.0
Ba Ba2 1 0.67987800 0.26840900 0.49758600 1.0
Ba Ba3 1 0.17987800 0.73159100 0.00241400 1.0
Ca Ca4 1 0.41545200 0.28752200 0.81837400 1.0
Ca Ca5 1 0.91545200 0.71247800 0.68162600 1.0
Ca Ca6 1 0.08454800 0.28752200 0.31837400 1.0
Ca Ca7 1 0.58454800 0.71247800 0.18162600 1.0
Sn Sn8 1 0.60774000 0.78069700 0.79317900 1.0
Sn Sn9 1 0.39226000 0.21930300 0.20682100 1.0
Sn Sn10 1 0.89226000 0.78069700 0.29317900 1.0
Sn Sn11 1 0.10774000 0.21930300 0.70682100 1.0
F F12 1 0.41579200 0.90663100 0.10653300 1.0
F F13 1 0.05132700 0.64500100 0.39891100 1.0
F F14 1 0.74108900 0.49330400 0.74899100 1.0
F F15 1 0.25891100 0.50669600 0.25100900 1.0
F F16 1 0.49273900 0.00864500 0.35733700 1.0
F F17 1 0.79263900 0.71767600 0.48486800 1.0
F F18 1 0.77004300 0.98051700 0.72622700 1.0
F F19 1 0.99273900 0.99135500 0.14266300 1.0
F F20 1 0.44867300 0.64500100 0.89891100 1.0
F F21 1 0.24108900 0.50669600 0.75100900 1.0
F F22 1 0.08420800 0.90663100 0.60653300 1.0
F F23 1 0.58420800 0.09336900 0.89346700 1.0
F F24 1 0.27004300 0.01948300 0.77377300 1.0
F F25 1 0.99638400 0.51365200 0.85899100 1.0
F F26 1 0.50726100 0.99135500 0.64266300 1.0
F F27 1 0.00726100 0.00864500 0.85733700 1.0
F F28 1 0.22995700 0.01948300 0.27377300 1.0
F F29 1 0.91579200 0.09336900 0.39346700 1.0
F F30 1 0.49638400 0.48634800 0.64100900 1.0
F F31 1 0.94867300 0.35499900 0.60108900 1.0
F F32 1 0.00361600 0.48634800 0.14100900 1.0
F F33 1 0.72995700 0.98051700 0.22622700 1.0
F F34 1 0.50361600 0.51365200 0.35899100 1.0
F F35 1 0.29263900 0.28232400 0.01513200 1.0
F F36 1 0.20736100 0.28232400 0.51513200 1.0
F F37 1 0.70736100 0.71767600 0.98486800 1.0
F F38 1 0.55132700 0.35499900 0.10108900 1.0
F F39 1 0.75891100 0.49330400 0.24899100 1.0
