Ba2Co2F11
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1041033 · Space group: P3_2 (#145)
Basic Information
Formula
Ba2Co2F11
MP-ID
mp-1041033
Elements
3
Sites
45
Density
4.1947
g/cm³
Volume
714.35
ų
Cell a
7.6378
Å
Cell b
7.6378
Å
Cell c
14.1399
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P3_2
Point Group
3
Crystal System
Trigonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 13.39 | 6.6145 | 18.5 | (1,0,-1,0) |
| 14.79 | 5.9914 | 29.5 | (1,0,-1,1) |
| 18.37 | 4.8302 | 40.8 | (1,0,-1,2) |
| 18.83 | 4.7133 | 1.8 | (0,0,0,3) |
| 23.17 | 3.8385 | 87.8 | (1,0,-1,3) |
| 23.29 | 3.8189 | 2.3 | (2,-1,-1,0) |
| 24.14 | 3.6868 | 100.0 | (2,-1,-1,1) |
| 26.53 | 3.3600 | 44.3 | (2,-1,-1,2) |
| 27.70 | 3.2203 | 58.8 | (2,0,-2,1) |
| 28.63 | 3.1177 | 39.6 | (1,0,-1,4) |
| 29.83 | 2.9957 | 47.1 | (2,0,-2,2) |
| 30.12 | 2.9672 | 14.3 | (2,-1,-1,3) |
| 34.49 | 2.6003 | 17.1 | (1,0,-1,5) |
| 34.58 | 2.5942 | 1.2 | (2,-1,-1,4) |
| 35.92 | 2.5001 | 8.7 | (3,-1,-2,0) |
| 36.50 | 2.4619 | 7.6 | (3,-1,-2,1) |
| 37.23 | 2.4151 | 12.3 | (2,0,-2,4) |
| 38.18 | 2.3570 | 55.2 | (3,-1,-2,2) |
| 38.19 | 2.3567 | 13.9 | (0,0,0,6) |
| 39.66 | 2.2727 | 12.3 | (2,-1,-1,5) |
| 40.64 | 2.2200 | 26.5 | (1,0,-1,6) |
| 40.86 | 2.2086 | 49.8 | (3,-1,-2,3) |
| 40.93 | 2.2048 | 4.2 | (3,0,-3,0) |
| 41.45 | 2.1785 | 13.7 | (3,0,-3,1) |
Energy Properties
Formation Energy/atom
-2.79522
eV/atom
Energy/atom
-5.40623
eV/atom
Energy above Hull
0.0354
eV/atom
Uncorrected Energy
-4.8490
eV/atom
Volume/atom
15.87
ų
c/a Ratio
1.8513
Electronic Properties
Metallic
Metal
Band Gap
0.000
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
27.0232
μB
Mag. Ordering
FM
Mag. Sites
15
Magnetization/Volume
0.037830
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.733
Element Family
Metalloid-Nonmetal
Solute Fraction
0.267
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7648
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.3582
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
70.648%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1757
smaller = more stable mixing
VEC
5.133
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6961
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.596
Family
F-rich Multi-Component
Matrix Element
F · 0.733
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1041033
Reference Citation
The crystal structure and related material properties of Ba2Co2F11 were obtained from the Materials Project database (MP-ID: mp-1041033, 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_Ba2Co2F11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63776430
_cell_length_b 7.63776430
_cell_length_c 14.13993200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000261
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Co2F11
_chemical_formula_sum 'Ba6 Co6 F33'
_cell_volume 714.34900693
_cell_formula_units_Z 3
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 0.53655300 0.17964000 0.67041200 1.0
Ba Ba1 1 0.14515100 0.47267300 0.82654900 1.0
Ba Ba2 1 0.64308700 0.46344700 0.00374600 1.0
Ba Ba3 1 0.52732700 0.67247800 0.49321600 1.0
Ba Ba4 1 0.32752200 0.85484900 0.15988300 1.0
Ba Ba5 1 0.82036000 0.35691300 0.33707900 1.0
Co Co6 1 0.64255000 0.97472400 0.88306500 1.0
Co Co7 1 0.85325300 0.77455500 0.72705100 1.0
Co Co8 1 0.22544500 0.07869800 0.39371700 1.0
Co Co9 1 0.33217400 0.35745000 0.21639800 1.0
Co Co10 1 0.92130200 0.14674700 0.06038400 1.0
Co Co11 1 0.02527600 0.66782600 0.54973200 1.0
F F12 1 0.63484100 0.05818300 0.01701400 1.0
F F13 1 0.51628700 0.71541500 0.93386500 1.0
F F14 1 0.42334300 0.36515900 0.35034700 1.0
F F15 1 0.11292400 0.49948500 0.48967000 1.0
F F16 1 0.52421000 0.27906100 0.18167600 1.0
F F17 1 0.94785400 0.60141800 0.17859100 1.0
F F18 1 0.50051500 0.61343900 0.15633700 1.0
F F19 1 0.39858200 0.34643500 0.84525700 1.0
F F20 1 0.75485100 0.47579000 0.51500900 1.0
F F21 1 0.21262900 0.28406400 0.08800500 1.0
F F22 1 0.38656100 0.88707600 0.82300300 1.0
F F23 1 0.94181700 0.57665700 0.68368000 1.0
F F24 1 0.32580300 0.05952900 0.00733300 1.0
F F25 1 0.98665600 0.41013000 0.01337900 1.0
F F26 1 0.73372600 0.67419700 0.34066600 1.0
F F27 1 0.28458500 0.80087200 0.60053200 1.0
F F28 1 0.92945000 0.09249600 0.91609200 1.0
F F29 1 0.07143500 0.78737100 0.42133800 1.0
F F30 1 0.01261700 0.11568000 0.40427000 1.0
F F31 1 0.94047100 0.26627400 0.67400000 1.0
F F32 1 0.10306300 0.98738300 0.73760300 1.0
F F33 1 0.58987000 0.57652600 0.68004600 1.0
F F34 1 0.42347400 0.01334400 0.34671300 1.0
F F35 1 0.16304600 0.07055000 0.24942500 1.0
F F36 1 0.71593600 0.92856500 0.75467100 1.0
F F37 1 0.72093900 0.24514900 0.84834200 1.0
F F38 1 0.19912800 0.48371300 0.26719900 1.0
F F39 1 0.84298000 0.66891900 0.84909400 1.0
F F40 1 0.82593900 0.15702000 0.18242700 1.0
F F41 1 0.88432000 0.89693700 0.07093600 1.0
F F42 1 0.65356500 0.05214600 0.51192400 1.0
F F43 1 0.90750400 0.83695400 0.58275900 1.0
F F44 1 0.33108100 0.17406100 0.51576000 1.0
