Ba2CaCuAg2F14
High-Entropy Materials HEAMP-ID: mp-1045649 · Space group: Cc (#9)
Basic Information
Formula
Ba2CaCuAg2F14
MP-ID
mp-1045649
Elements
5
Sites
40
Density
4.6903
g/cm³
Volume
608.94
ų
Cell a
7.6301
Å
Cell b
7.6301
Å
Cell c
15.3721
Å
α Angle
88.82
°
β Angle
88.82
°
γ Angle
42.89
°
Space Group
Cc
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 11.52 | 7.6842 | 1.2 | (0,0,2) |
| 12.47 | 7.1002 | 1.5 | (1,1,0) |
| 17.08 | 5.1928 | 21.2 | (1,0,0) |
| 17.19 | 5.1585 | 5.4 | (1,1,-2) |
| 18.08 | 4.9076 | 6.7 | (1,0,-1) |
| 20.72 | 4.2865 | 4.4 | (1,0,-2) |
| 23.15 | 3.8421 | 36.4 | (0,0,4) |
| 24.31 | 3.6616 | 7.8 | (1,0,3) |
| 24.67 | 3.6094 | 100.0 | (2,1,0) |
| 25.08 | 3.5501 | 3.3 | (2,2,0) |
| 25.44 | 3.5008 | 12.8 | (2,1,-1) |
| 26.13 | 3.4107 | 16.8 | (1,1,4) |
| 26.62 | 3.3483 | 14.6 | (1,1,-4) |
| 27.12 | 3.2883 | 37.2 | (2,1,2) |
| 27.44 | 3.2502 | 7.9 | (2,2,2) |
| 27.48 | 3.2460 | 18.3 | (2,1,-2) |
| 27.92 | 3.1961 | 14.1 | (2,2,-2) |
| 28.79 | 3.1006 | 49.2 | (1,0,4) |
| 29.02 | 3.0768 | 33.4 | (1,0,-4) |
| 30.05 | 2.9742 | 3.1 | (2,1,3) |
| 32.09 | 2.7896 | 18.2 | (1,-1,0) |
| 32.62 | 2.7448 | 7.9 | (1,-1,1) |
| 33.79 | 2.6530 | 13.3 | (2,1,4) |
| 34.00 | 2.6366 | 2.2 | (2,2,4) |
Energy Properties
Formation Energy/atom
-2.69815
eV/atom
Energy/atom
-4.81979
eV/atom
Energy above Hull
0.0186
eV/atom
Uncorrected Energy
-4.4964
eV/atom
Volume/atom
15.22
ų
c/a Ratio
2.0147
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.3199
μB
Mag. Ordering
FiM
Mag. Sites
6
Magnetization/Volume
0.005450
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
1.0098
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.3952
J/mol·K
Ω Parameter
3.6101
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
68.948%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.2030
smaller = more stable mixing
VEC
5.450
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.894
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-1045649
Reference Citation
The crystal structure and related material properties of Ba2CaCuAg2F14 were obtained from the Materials Project database (MP-ID: mp-1045649, 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_Ba2CaCuAg2F14
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63013425
_cell_length_b 7.63013425
_cell_length_c 15.37207202
_cell_angle_alpha 88.82407053
_cell_angle_beta 88.82407053
_cell_angle_gamma 42.88934617
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CaCuAg2F14
_chemical_formula_sum 'Ba4 Ca2 Cu2 Ag4 F28'
_cell_volume 608.93834669
_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 0.73293700 0.88427300 0.62497800 1.0
Ba Ba1 1 0.88427300 0.73293700 0.12497800 1.0
Ba Ba2 1 0.26938500 0.11212500 0.37484200 1.0
Ba Ba3 1 0.11212500 0.26938500 0.87484200 1.0
Ca Ca4 1 0.41477800 0.58210400 0.75074600 1.0
Ca Ca5 1 0.58210400 0.41477800 0.25074600 1.0
Cu Cu6 1 0.50012900 0.50423900 0.00030400 1.0
Cu Cu7 1 0.50423900 0.50012900 0.50030400 1.0
Ag Ag8 1 0.84916200 0.90817900 0.87561200 1.0
Ag Ag9 1 0.14732600 0.09084100 0.12466200 1.0
Ag Ag10 1 0.90817900 0.84916200 0.37561200 1.0
Ag Ag11 1 0.09084100 0.14732600 0.62466200 1.0
F F12 1 0.93490900 0.10093800 0.34112500 1.0
F F13 1 0.58874500 0.13159300 0.46074400 1.0
F F14 1 0.41270500 0.86519100 0.53968300 1.0
F F15 1 0.16237900 0.35974500 0.59501500 1.0
F F16 1 0.52197400 0.38679600 0.61306700 1.0
F F17 1 0.61259800 0.48023800 0.88663300 1.0
F F18 1 0.13159300 0.58874500 0.96074400 1.0
F F19 1 0.89668600 0.06583500 0.15907000 1.0
F F20 1 0.04336300 0.62539900 0.77122400 1.0
F F21 1 0.84259400 0.63496600 0.40630600 1.0
F F22 1 0.56161600 0.18960100 0.78131200 1.0
F F23 1 0.63496600 0.84259400 0.90630600 1.0
F F24 1 0.18960100 0.56161600 0.28131200 1.0
F F25 1 0.43224200 0.80973800 0.22003800 1.0
F F26 1 0.38679600 0.52197300 0.11306700 1.0
F F27 1 0.95345900 0.37336900 0.22661900 1.0
F F28 1 0.30311300 0.85857300 0.00802000 1.0
F F29 1 0.06583500 0.89668600 0.65907000 1.0
F F30 1 0.68960700 0.15493000 0.98880500 1.0
F F31 1 0.85857300 0.30311300 0.50802000 1.0
F F32 1 0.86519100 0.41270500 0.03968300 1.0
F F33 1 0.80973800 0.43224200 0.72003800 1.0
F F34 1 0.62539900 0.04336300 0.27122400 1.0
F F35 1 0.15493000 0.68960700 0.48880500 1.0
F F36 1 0.48023800 0.61259800 0.38663300 1.0
F F37 1 0.10093800 0.93490900 0.84112500 1.0
F F38 1 0.37336900 0.95345900 0.72661900 1.0
F F39 1 0.35974500 0.16237900 0.09501500 1.0
