KTbF5
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-623088 · Space group: P-1 (#2)
Basic Information
Formula
KTbF5
MP-ID
mp-623088
Elements
3
Sites
42
Density
4.5237
g/cm³
Volume
645.35
ų
Cell a
7.4163
Å
Cell b
8.5815
Å
Cell c
11.1777
Å
α Angle
79.06
°
β Angle
75.67
°
γ Angle
70.53
°
Space Group
P-1
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 |
|---|---|---|---|
| 12.92 | 6.8526 | 4.0 | (1,0,0) |
| 12.96 | 6.8336 | 3.9 | (0,1,1) |
| 14.39 | 6.1570 | 100.0 | (1,1,1) |
| 14.52 | 6.1021 | 2.3 | (0,1,-1) |
| 16.48 | 5.3775 | 1.3 | (0,0,2) |
| 16.67 | 5.3194 | 1.4 | (1,0,-1) |
| 18.84 | 4.7100 | 3.1 | (1,0,2) |
| 19.39 | 4.5779 | 2.5 | (1,-1,0) |
| 20.93 | 4.2443 | 55.3 | (0,1,-2) |
| 21.59 | 4.1155 | 39.8 | (1,-1,-1) |
| 22.70 | 3.9174 | 1.0 | (0,2,1) |
| 25.33 | 3.5163 | 49.0 | (1,2,-1) |
| 25.65 | 3.4731 | 40.1 | (1,0,3) |
| 25.67 | 3.4705 | 1.1 | (2,0,1) |
| 26.01 | 3.4263 | 44.0 | (2,0,0) |
| 26.08 | 3.4168 | 44.4 | (0,2,2) |
| 28.95 | 3.0844 | 1.3 | (1,-2,0) |
| 29.00 | 3.0785 | 39.7 | (2,2,2) |
| 30.15 | 2.9643 | 26.9 | (1,-2,1) |
| 30.35 | 2.9450 | 27.8 | (1,0,-3) |
| 30.67 | 2.9154 | 1.0 | (1,2,-2) |
| 31.39 | 2.8502 | 1.4 | (2,-1,1) |
| 33.29 | 2.6917 | 3.3 | (1,0,4) |
| 33.44 | 2.6797 | 1.1 | (2,-1,-1) |
Energy Properties
Formation Energy/atom
-3.46705
eV/atom
Energy/atom
-5.65878
eV/atom
Energy above Hull
0.0090
eV/atom
Uncorrected Energy
-5.3288
eV/atom
Volume/atom
15.37
ų
c/a Ratio
1.5072
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
6.0000
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.009300
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.714
Element Family
Metalloid-Nonmetal
Solute Fraction
0.286
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7963
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.6205
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
73.484%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.3663
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7248
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.570
Family
F-rich Multi-Component
Matrix Element
F · 0.714
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-623088
Reference Citation
The crystal structure and related material properties of KTbF5 were obtained from the Materials Project database (MP-ID: mp-623088, 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_KTbF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41633300
_cell_length_b 8.58148398
_cell_length_c 11.17768148
_cell_angle_alpha 79.05550266
_cell_angle_beta 75.67228650
_cell_angle_gamma 70.53431473
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTbF5
_chemical_formula_sum 'K6 Tb6 F30'
_cell_volume 645.35287852
_cell_formula_units_Z 6
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
K K0 1 0.28195300 0.50159900 0.23648900 1.0
K K1 1 0.27725600 0.84844500 0.93431200 1.0
K K2 1 0.76550600 0.82218200 0.42646200 1.0
K K3 1 0.23449400 0.17781800 0.57353800 1.0
K K4 1 0.72274400 0.15155500 0.06568800 1.0
K K5 1 0.71804700 0.49840100 0.76351100 1.0
Tb Tb6 1 0.76077500 0.66588500 0.08543300 1.0
Tb Tb7 1 0.70516100 0.03689700 0.74208900 1.0
Tb Tb8 1 0.23922500 0.33411500 0.91456700 1.0
Tb Tb9 1 0.29483900 0.96310300 0.25791100 1.0
Tb Tb10 1 0.73108400 0.33334000 0.44100400 1.0
Tb Tb11 1 0.26891600 0.66666000 0.55899600 1.0
F F12 1 0.42554100 0.75128400 0.13677800 1.0
F F13 1 0.61786000 0.81586200 0.69195100 1.0
F F14 1 0.98166800 0.85279000 0.64494300 1.0
F F15 1 0.37207100 0.11123300 0.79470000 1.0
F F16 1 0.68529500 0.87164400 0.92759000 1.0
F F17 1 0.98298000 0.25664400 0.88032200 1.0
F F18 1 0.16262700 0.76366000 0.37383300 1.0
F F19 1 0.65937400 0.48722100 0.01405500 1.0
F F20 1 0.04052300 0.96365400 0.15463900 1.0
F F21 1 0.01702000 0.74335600 0.11967800 1.0
F F22 1 0.34062600 0.51277900 0.98594500 1.0
F F23 1 0.95947700 0.03634600 0.84536100 1.0
F F24 1 0.31470500 0.12835600 0.07241000 1.0
F F25 1 0.62644400 0.11434000 0.54946700 1.0
F F26 1 0.62792900 0.88876700 0.20530000 1.0
F F27 1 0.70751400 0.53434100 0.27835100 1.0
F F28 1 0.98041700 0.57871600 0.89861000 1.0
F F29 1 0.37355600 0.88566000 0.45053300 1.0
F F30 1 0.40012400 0.43579000 0.45872600 1.0
F F31 1 0.01958300 0.42128400 0.10139000 1.0
F F32 1 0.57445900 0.24871600 0.86322200 1.0
F F33 1 0.29248600 0.46565900 0.72164900 1.0
F F34 1 0.65208100 0.21010700 0.29362200 1.0
F F35 1 0.59987600 0.56421000 0.54127400 1.0
F F36 1 0.83737300 0.23634000 0.62616700 1.0
F F37 1 0.00404500 0.55496100 0.57115700 1.0
F F38 1 0.38214000 0.18413800 0.30804900 1.0
F F39 1 0.34791900 0.78989300 0.70637800 1.0
F F40 1 0.01833200 0.14721000 0.35505700 1.0
F F41 1 0.99595500 0.44503900 0.42884300 1.0
