BaMgSnF7
High-Entropy Materials HEAMP-ID: mp-1041291 · Space group: P2_1/c (#14)
Basic Information
Formula
BaMgSnF7
MP-ID
mp-1041291
Elements
4
Sites
40
Density
4.5826
g/cm³
Volume
599.10
ų
Cell a
10.3703
Å
Cell b
5.8020
Å
Cell c
9.9679
Å
α Angle
87.34
°
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 |
|---|---|---|---|
| 17.10 | 5.1852 | 1.5 | (2,0,0) |
| 19.30 | 4.5990 | 26.4 | (2,0,1) |
| 19.35 | 4.5861 | 8.5 | (1,1,1) |
| 19.78 | 4.4881 | 4.0 | (1,0,2) |
| 20.01 | 4.4383 | 23.3 | (1,1,-1) |
| 23.00 | 3.8664 | 15.9 | (0,1,2) |
| 23.01 | 3.8644 | 1.3 | (2,1,0) |
| 24.10 | 3.6927 | 1.9 | (0,1,-2) |
| 24.45 | 3.6408 | 100.0 | (2,1,1) |
| 24.57 | 3.6228 | 44.6 | (1,1,2) |
| 24.79 | 3.5912 | 16.3 | (2,0,2) |
| 24.97 | 3.5655 | 23.4 | (2,1,-1) |
| 25.61 | 3.4787 | 75.0 | (1,1,-2) |
| 27.31 | 3.2656 | 13.5 | (3,0,1) |
| 28.23 | 3.1611 | 45.0 | (1,0,3) |
| 30.10 | 2.9688 | 21.2 | (3,1,0) |
| 30.86 | 2.8979 | 31.0 | (0,2,0) |
| 31.51 | 2.8394 | 6.0 | (3,0,2) |
| 31.65 | 2.8267 | 2.0 | (3,1,-1) |
| 32.07 | 2.7909 | 6.4 | (1,2,0) |
| 32.87 | 2.7249 | 2.0 | (1,1,-3) |
| 32.94 | 2.7192 | 4.5 | (1,2,1) |
| 33.74 | 2.6566 | 5.0 | (1,2,-1) |
| 34.60 | 2.5926 | 6.0 | (4,0,0) |
Energy Properties
Formation Energy/atom
-3.40024
eV/atom
Energy/atom
-5.49634
eV/atom
Energy above Hull
0.1167
eV/atom
Uncorrected Energy
-5.1729
eV/atom
Volume/atom
14.98
ų
c/a Ratio
0.9612
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.5766
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.004300
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
3.4242
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
67.909%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.2126
smaller = more stable mixing
VEC
4.300
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.640
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-1041291
Reference Citation
The crystal structure and related material properties of BaMgSnF7 were obtained from the Materials Project database (MP-ID: mp-1041291, 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…
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Raw CIF Data
# generated using pymatgen
data_BaMgSnF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.37032400
_cell_length_b 5.80196400
_cell_length_c 9.96785138
_cell_angle_alpha 87.33688026
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMgSnF7
_chemical_formula_sum 'Ba4 Mg4 Sn4 F28'
_cell_volume 599.10040503
_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 0.32621100 0.72873400 0.49530800 1.0
Ba Ba1 1 0.82621100 0.27126600 0.00469200 1.0
Ba Ba2 1 0.67378900 0.27126600 0.50469200 1.0
Ba Ba3 1 0.17378900 0.72873400 0.99530800 1.0
Mg Mg4 1 0.38899900 0.30573800 0.80688800 1.0
Mg Mg5 1 0.88899900 0.69426200 0.69311200 1.0
Mg Mg6 1 0.11100100 0.30573800 0.30688800 1.0
Mg Mg7 1 0.61100100 0.69426200 0.19311200 1.0
Sn Sn8 1 0.60018000 0.80155100 0.81745500 1.0
Sn Sn9 1 0.39982000 0.19844900 0.18254500 1.0
Sn Sn10 1 0.89982000 0.80155100 0.31745500 1.0
Sn Sn11 1 0.10018000 0.19844900 0.68254500 1.0
F F12 1 0.45098600 0.85611200 0.12532300 1.0
F F13 1 0.07288700 0.61596600 0.38301000 1.0
F F14 1 0.72239800 0.51530900 0.75353800 1.0
F F15 1 0.27760200 0.48469100 0.24646200 1.0
F F16 1 0.45986900 0.09499600 0.37918500 1.0
F F17 1 0.79901200 0.75809400 0.51139900 1.0
F F18 1 0.78547500 0.97206800 0.75518800 1.0
F F19 1 0.95986900 0.90500400 0.12081500 1.0
F F20 1 0.42711300 0.61596600 0.88301000 1.0
F F21 1 0.22239800 0.48469100 0.74646200 1.0
F F22 1 0.04901400 0.85611200 0.62532300 1.0
F F23 1 0.54901400 0.14388800 0.87467700 1.0
F F24 1 0.28547500 0.02793200 0.74481200 1.0
F F25 1 0.96380500 0.59273600 0.86544200 1.0
F F26 1 0.54013100 0.90500400 0.62081500 1.0
F F27 1 0.04013100 0.09499600 0.87918500 1.0
F F28 1 0.21452500 0.02793200 0.24481200 1.0
F F29 1 0.95098600 0.14388800 0.37467700 1.0
F F30 1 0.46380500 0.40726400 0.63455800 1.0
F F31 1 0.92711300 0.38403400 0.61699000 1.0
F F32 1 0.03619500 0.40726400 0.13455800 1.0
F F33 1 0.71452500 0.97206800 0.25518800 1.0
F F34 1 0.53619500 0.59273600 0.36544200 1.0
F F35 1 0.29901200 0.24190600 0.98860100 1.0
F F36 1 0.20098800 0.24190600 0.48860100 1.0
F F37 1 0.70098800 0.75809400 0.01139900 1.0
F F38 1 0.57288700 0.38403400 0.11699000 1.0
F F39 1 0.77760200 0.51530900 0.25353800 1.0
