BaZnSnF7
High-Entropy Materials HEAMP-ID: mp-1041328 · Space group: P2_1/c (#14)
Basic Information
Formula
BaZnSnF7
MP-ID
mp-1041328
Elements
4
Sites
40
Density
4.9799
g/cm³
Volume
606.12
ų
Cell a
10.4360
Å
Cell b
5.8325
Å
Cell c
9.9694
Å
α Angle
87.26
°
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 |
|---|---|---|---|
| 19.20 | 4.6219 | 5.4 | (2,0,1) |
| 19.26 | 4.6085 | 1.3 | (1,1,1) |
| 19.93 | 4.4554 | 5.6 | (1,1,-1) |
| 22.94 | 3.8776 | 4.9 | (0,1,2) |
| 24.32 | 3.6605 | 100.0 | (2,1,1) |
| 24.49 | 3.6348 | 44.7 | (1,1,2) |
| 24.72 | 3.6022 | 16.3 | (2,0,2) |
| 24.85 | 3.5824 | 19.0 | (2,1,-1) |
| 25.55 | 3.4863 | 77.6 | (1,1,-2) |
| 27.15 | 3.2841 | 8.6 | (3,0,1) |
| 28.21 | 3.1632 | 49.9 | (1,0,3) |
| 29.92 | 2.9867 | 31.8 | (3,1,0) |
| 30.69 | 2.9129 | 35.3 | (0,2,0) |
| 31.37 | 2.8516 | 1.8 | (3,0,2) |
| 31.90 | 2.8057 | 2.3 | (1,2,0) |
| 32.76 | 2.7335 | 8.1 | (1,2,1) |
| 33.58 | 2.6687 | 4.8 | (1,2,-1) |
| 34.37 | 2.6090 | 8.8 | (4,0,0) |
| 34.64 | 2.5894 | 3.3 | (3,1,2) |
| 34.94 | 2.5683 | 2.7 | (0,2,2) |
| 35.42 | 2.5340 | 17.0 | (3,1,-2) |
| 36.08 | 2.4895 | 4.0 | (0,0,4) |
| 36.08 | 2.4893 | 1.6 | (2,2,1) |
| 36.14 | 2.4854 | 1.6 | (2,1,-3) |
Energy Properties
Formation Energy/atom
-3.04996
eV/atom
Energy/atom
-5.10899
eV/atom
Energy above Hull
0.1048
eV/atom
Uncorrected Energy
-4.7856
eV/atom
Volume/atom
15.15
ų
c/a Ratio
0.9553
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0030
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
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
25.1427
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
66.792%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1628
smaller = more stable mixing
VEC
5.300
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.080
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-1041328
Reference Citation
The crystal structure and related material properties of BaZnSnF7 were obtained from the Materials Project database (MP-ID: mp-1041328, 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_BaZnSnF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.43599000
_cell_length_b 5.83246200
_cell_length_c 9.96938874
_cell_angle_alpha 87.26322569
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaZnSnF7
_chemical_formula_sum 'Ba4 Zn4 Sn4 F28'
_cell_volume 606.11981105
_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 0.32396600 0.73195000 0.49535800 1.0
Ba Ba1 1 0.82396600 0.26805000 0.00464200 1.0
Ba Ba2 1 0.67603400 0.26805000 0.50464200 1.0
Ba Ba3 1 0.17603400 0.73195000 0.99535800 1.0
Zn Zn4 1 0.39176200 0.30256900 0.80673000 1.0
Zn Zn5 1 0.89176200 0.69743100 0.69327000 1.0
Zn Zn6 1 0.10823800 0.30256900 0.30673000 1.0
Zn Zn7 1 0.60823800 0.69743100 0.19327000 1.0
Sn Sn8 1 0.60088900 0.79923400 0.81757100 1.0
Sn Sn9 1 0.39911100 0.20076600 0.18242900 1.0
Sn Sn10 1 0.89911100 0.79923400 0.31757100 1.0
Sn Sn11 1 0.10088900 0.20076600 0.68242900 1.0
F F12 1 0.44598600 0.86054600 0.12115000 1.0
F F13 1 0.07361300 0.62446500 0.38269600 1.0
F F14 1 0.71682500 0.50994400 0.75603400 1.0
F F15 1 0.28317500 0.49005600 0.24396600 1.0
F F16 1 0.46062500 0.09405300 0.37749100 1.0
F F17 1 0.79670300 0.75465100 0.50966500 1.0
F F18 1 0.78200600 0.97654000 0.75504400 1.0
F F19 1 0.96062500 0.90594700 0.12250900 1.0
F F20 1 0.42638700 0.62446500 0.88269600 1.0
F F21 1 0.21682500 0.49005600 0.74396600 1.0
F F22 1 0.05401400 0.86054600 0.62115000 1.0
F F23 1 0.55401400 0.13945400 0.87885000 1.0
F F24 1 0.28200600 0.02346000 0.74495600 1.0
F F25 1 0.96379500 0.59116100 0.86850700 1.0
F F26 1 0.53937500 0.90594700 0.62250900 1.0
F F27 1 0.03937500 0.09405300 0.87749100 1.0
F F28 1 0.21799400 0.02346000 0.24495600 1.0
F F29 1 0.94598600 0.13945400 0.37885000 1.0
F F30 1 0.46379500 0.40883900 0.63149300 1.0
F F31 1 0.92638700 0.37553500 0.61730400 1.0
F F32 1 0.03620500 0.40883900 0.13149300 1.0
F F33 1 0.71799400 0.97654000 0.25504400 1.0
F F34 1 0.53620500 0.59116100 0.36850700 1.0
F F35 1 0.29670300 0.24534900 0.99033500 1.0
F F36 1 0.20329700 0.24534900 0.49033500 1.0
F F37 1 0.70329700 0.75465100 0.00966500 1.0
F F38 1 0.57361300 0.37553500 0.11730400 1.0
F F39 1 0.78317500 0.50994400 0.25603400 1.0
