Ba2ZnCuSn2F14
高熵材料 HEAMP-ID: mp-1045777 · Space group: P1 (#1)
Basic Information
Formula
Ba2ZnCuSn2F14
MP-ID
mp-1045777
Elements
5
Sites
40
Density
4.8043
g/cm³
Volume
626.99
ų
Cell a
5.4663
Å
Cell b
7.8430
Å
Cell c
15.5218
Å
α Angle
90.09
°
β Angle
91.50
°
γ Angle
109.51
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 16.47 | 5.3810 | 4.4 | (0,1,-2) |
| 16.66 | 5.3228 | 2.9 | (0,1,2) |
| 17.22 | 5.1503 | 13.3 | (1,0,0) |
| 17.39 | 5.1000 | 14.6 | (1,-1,0) |
| 18.20 | 4.8748 | 10.3 | (1,-1,-1) |
| 18.30 | 4.8471 | 7.1 | (1,0,1) |
| 20.85 | 4.2595 | 1.0 | (0,1,-3) |
| 22.93 | 3.8789 | 47.8 | (0,0,4) |
| 24.04 | 3.7023 | 4.3 | (1,0,-3) |
| 24.08 | 3.6961 | 8.9 | (0,2,0) |
| 24.14 | 3.6873 | 100.0 | (1,1,0) |
| 24.51 | 3.6323 | 86.7 | (1,-2,0) |
| 24.67 | 3.6083 | 1.4 | (1,1,-1) |
| 24.77 | 3.5946 | 7.6 | (1,-1,3) |
| 24.96 | 3.5668 | 7.3 | (1,1,1) |
| 25.13 | 3.5440 | 8.7 | (1,-2,-1) |
| 25.23 | 3.5294 | 1.3 | (1,-2,1) |
| 25.82 | 3.4503 | 20.7 | (0,1,-4) |
| 26.06 | 3.4195 | 20.7 | (0,1,4) |
| 26.50 | 3.3640 | 13.8 | (1,1,-2) |
| 26.60 | 3.3510 | 16.6 | (0,2,-2) |
| 26.83 | 3.3227 | 13.0 | (0,2,2) |
| 27.01 | 3.3014 | 13.0 | (1,-2,-2) |
| 27.04 | 3.2975 | 13.9 | (1,1,2) |
Energy Properties
Formation Energy/atom
-2.97078
eV/atom
Energy/atom
-5.17178
eV/atom
Energy above Hull
0.1363
eV/atom
Uncorrected Energy
-4.8484
eV/atom
Volume/atom
15.67
ų
c/a Ratio
2.8396
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.1201
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.000190
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.700
Element Family
Metalloid-Nonmetal
Solute Fraction
0.300
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0098
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.3952
J/mol·K
Ω Parameter
13.5496
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
66.740%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1470
smaller = more stable mixing
VEC
5.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.180
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6274
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1045777
Reference Citation
The crystal structure and related material properties of Ba2ZnCuSn2F14 were obtained from the Materials Project database (MP-ID: mp-1045777, 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_Ba2ZnCuSn2F14
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46625100
_cell_length_b 7.84296876
_cell_length_c 15.52183822
_cell_angle_alpha 90.08628000
_cell_angle_beta 91.50375033
_cell_angle_gamma 109.50953445
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2ZnCuSn2F14
_chemical_formula_sum 'Ba4 Zn2 Cu2 Sn4 F28'
_cell_volume 626.98733828
_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
Ba Ba0 1 0.08507700 0.34974400 0.61605500 1.0
Ba Ba1 1 0.26575300 0.34948800 0.13235900 1.0
Ba Ba2 1 0.89623400 0.62815500 0.37132400 1.0
Ba Ba3 1 0.73734500 0.64608700 0.87642700 1.0
Zn Zn4 1 0.47104700 0.00221100 0.75128500 1.0
Zn Zn5 1 0.52184500 0.01061300 0.25803800 1.0
Cu Cu6 1 0.50745900 0.00133900 0.00313300 1.0
Cu Cu7 1 0.50054300 0.01416000 0.49659800 1.0
Sn Sn8 1 0.10609100 0.24683100 0.87495100 1.0
Sn Sn9 1 0.14974600 0.23091800 0.37814700 1.0
Sn Sn10 1 0.90431800 0.75592600 0.12264800 1.0
Sn Sn11 1 0.85648000 0.75934000 0.62669800 1.0
F F12 1 0.79818800 0.94626100 0.31271200 1.0
F F13 1 0.86069700 0.31948800 0.46234000 1.0
F F14 1 0.11581000 0.69913600 0.55191300 1.0
F F15 1 0.62200000 0.50403400 0.60357300 1.0
F F16 1 0.63159800 0.07458300 0.63949400 1.0
F F17 1 0.54724200 0.92301100 0.86945900 1.0
F F18 1 0.43280200 0.30795800 0.95288500 1.0
F F19 1 0.91918200 0.00701100 0.14633200 1.0
F F20 1 0.35585000 0.34733300 0.77748300 1.0
F F21 1 0.38174100 0.51870000 0.40263800 1.0
F F22 1 0.81151100 0.23893900 0.78947700 1.0
F F23 1 0.13420400 0.50881100 0.89797700 1.0
F F24 1 0.47164300 0.24833900 0.27013700 1.0
F F25 1 0.18713100 0.76797200 0.21129500 1.0
F F26 1 0.45911100 0.06591900 0.12586200 1.0
F F27 1 0.64242000 0.64094200 0.21247700 1.0
F F28 1 0.09421300 0.82757000 0.01068900 1.0
F F29 1 0.11591700 0.99548300 0.67210900 1.0
F F30 1 0.89982700 0.16778000 0.98247700 1.0
F F31 1 0.72918500 0.84865000 0.51810800 1.0
F F32 1 0.58153600 0.70021100 0.04226200 1.0
F F33 1 0.58639300 0.76450000 0.71639500 1.0
F F34 1 0.00908100 0.37313300 0.26886600 1.0
F F35 1 0.28190000 0.16657500 0.52105300 1.0
F F36 1 0.33312500 0.92349300 0.37448200 1.0
F F37 1 0.11579200 0.99886300 0.83980200 1.0
F F38 1 0.00811200 0.65019700 0.72609600 1.0
F F39 1 0.88491900 0.50127800 0.09263200 1.0
