Ba2CaCuNi2F14
高熵材料 HEAMP-ID: mp-1046122 · Space group: P1 (#1)
Basic Information
Formula
Ba2CaCuNi2F14
MP-ID
mp-1046122
Elements
5
Sites
40
Density
4.5769
g/cm³
Volume
552.66
ų
Cell a
5.4013
Å
Cell b
7.3771
Å
Cell c
14.8801
Å
α Angle
91.95
°
β Angle
90.39
°
γ Angle
111.12
°
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 |
|---|---|---|---|
| 11.90 | 7.4342 | 5.4 | (0,0,2) |
| 12.87 | 6.8765 | 4.9 | (0,1,0) |
| 17.22 | 5.1494 | 1.6 | (0,1,-2) |
| 17.61 | 5.0375 | 10.2 | (1,0,0) |
| 17.68 | 5.0171 | 8.9 | (1,-1,0) |
| 18.48 | 4.8009 | 2.2 | (1,0,-1) |
| 18.62 | 4.7656 | 2.5 | (1,-1,1) |
| 18.71 | 4.7420 | 3.8 | (1,-1,-1) |
| 18.71 | 4.7418 | 4.5 | (1,0,1) |
| 21.10 | 4.2103 | 2.6 | (1,0,-2) |
| 21.28 | 4.1746 | 3.2 | (1,-1,2) |
| 21.45 | 4.1429 | 19.3 | (1,-1,-2) |
| 21.51 | 4.1314 | 17.6 | (1,0,2) |
| 23.94 | 3.7171 | 55.1 | (0,0,4) |
| 24.95 | 3.5695 | 6.5 | (1,0,-3) |
| 25.15 | 3.5404 | 6.1 | (1,-1,3) |
| 25.41 | 3.5054 | 100.0 | (1,1,0) |
| 25.56 | 3.4848 | 94.0 | (1,-2,0) |
| 26.32 | 3.3862 | 7.4 | (1,1,1) |
| 26.42 | 3.3738 | 7.1 | (1,-2,-1) |
| 26.81 | 3.3247 | 47.7 | (0,1,-4) |
| 27.72 | 3.2178 | 34.1 | (0,1,4) |
| 27.76 | 3.2132 | 33.9 | (1,1,-2) |
| 28.00 | 3.1868 | 33.7 | (1,-2,2) |
Energy Properties
Formation Energy/atom
-2.95974
eV/atom
Energy/atom
-5.37509
eV/atom
Energy above Hull
0.0646
eV/atom
Uncorrected Energy
-4.7976
eV/atom
Volume/atom
13.82
ų
c/a Ratio
2.7549
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
10.1042
μB
Mag. Ordering
FiM
Mag. Sites
6
Magnetization/Volume
0.018280
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
7.8864
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
68.672%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.2051
smaller = more stable mixing
VEC
5.350
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.462
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-1046122
Reference Citation
The crystal structure and related material properties of Ba2CaCuNi2F14 were obtained from the Materials Project database (MP-ID: mp-1046122, 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_Ba2CaCuNi2F14
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40124500
_cell_length_b 7.37713042
_cell_length_c 14.88012529
_cell_angle_alpha 91.94929723
_cell_angle_beta 90.38627642
_cell_angle_gamma 111.11701354
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CaCuNi2F14
_chemical_formula_sum 'Ba4 Ca2 Cu2 Ni4 F28'
_cell_volume 552.65817008
_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 0.13317200 0.38341300 0.62520700 1.0
Ba Ba1 1 0.24624500 0.38345400 0.12177300 1.0
Ba Ba2 1 0.86826800 0.61209600 0.37861800 1.0
Ba Ba3 1 0.74963000 0.61160000 0.87610300 1.0
Ca Ca4 1 0.42061700 0.00604700 0.75235200 1.0
Ca Ca5 1 0.58235800 0.00450600 0.25176600 1.0
Cu Cu6 1 0.49883100 0.00497500 0.99988800 1.0
Cu Cu7 1 0.50117600 0.00077500 0.50058700 1.0
Ni Ni8 1 0.10104600 0.23704700 0.87583900 1.0
Ni Ni9 1 0.89889700 0.76183500 0.12444800 1.0
Ni Ni10 1 0.14104500 0.24091100 0.37591500 1.0
Ni Ni11 1 0.85835500 0.75961600 0.62501900 1.0
F F12 1 0.93189600 0.98873200 0.34572200 1.0
F F13 1 0.87430500 0.26574600 0.45479900 1.0
F F14 1 0.12647300 0.73535600 0.54607800 1.0
F F15 1 0.67065100 0.49963800 0.59135700 1.0
F F16 1 0.61290600 0.11053000 0.61591300 1.0
F F17 1 0.49859400 0.88623200 0.88515200 1.0
F F18 1 0.39150400 0.23918100 0.95688900 1.0
F F19 1 0.94468300 0.01712100 0.15733900 1.0
F F20 1 0.37238500 0.31931900 0.77548200 1.0
F F21 1 0.32963600 0.49605200 0.40611600 1.0
F F22 1 0.83139400 0.24685700 0.79215400 1.0
F F23 1 0.18024900 0.50124100 0.91128600 1.0
F F24 1 0.41278600 0.24510100 0.29313300 1.0
F F25 1 0.16715100 0.75210700 0.20543200 1.0
F F26 1 0.49862100 0.11207600 0.11758700 1.0
F F27 1 0.63981900 0.68443500 0.22222400 1.0
F F28 1 0.13219900 0.83170700 0.02008300 1.0
F F29 1 0.07309400 0.01561800 0.65519500 1.0
F F30 1 0.86374600 0.16640100 0.98502000 1.0
F F31 1 0.69664800 0.83057100 0.51713500 1.0
F F32 1 0.60582400 0.74808400 0.04586300 1.0
F F33 1 0.58473400 0.75372000 0.70540800 1.0
F F34 1 0.95228700 0.32012200 0.27574300 1.0
F F35 1 0.30552500 0.16801700 0.48344700 1.0
F F36 1 0.38808600 0.88621600 0.38498200 1.0
F F37 1 0.05439200 0.97579000 0.84249800 1.0
F F38 1 0.04385900 0.68127800 0.72200300 1.0
F F39 1 0.82032300 0.50094200 0.09009900 1.0
