Tm3Lu7(CoBi2)2
High-Entropy Materials HEAMP-ID: mp-3294506 · Space group: P2_1/m (#11)
Basic Information
Formula
Tm3Lu7(CoBi2)2
MP-ID
mp-3294506
Elements
4
Sites
32
Density
10.7841
g/cm³
Volume
826.99
ų
Cell a
7.7310
Å
Cell b
8.7786
Å
Cell c
12.1853
Å
α Angle
90.00
°
β Angle
90.02
°
γ Angle
90.00
°
Space Group
P2_1/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
Stability
Yes
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 |
|---|---|---|---|
| 13.56 | 6.5292 | 1.6 | (1,0,-1) |
| 13.57 | 6.5268 | 1.3 | (1,0,1) |
| 15.27 | 5.8019 | 1.3 | (1,1,0) |
| 18.54 | 4.7862 | 2.1 | (1,0,-2) |
| 18.55 | 4.7843 | 2.0 | (1,0,2) |
| 20.23 | 4.3893 | 6.6 | (0,2,0) |
| 23.01 | 3.8655 | 11.2 | (2,0,0) |
| 24.76 | 3.5963 | 3.4 | (1,0,-3) |
| 24.77 | 3.5951 | 3.7 | (1,0,3) |
| 26.23 | 3.3978 | 6.6 | (2,1,-1) |
| 26.23 | 3.3971 | 6.0 | (2,1,1) |
| 27.57 | 3.2349 | 16.3 | (1,2,-2) |
| 27.58 | 3.2344 | 16.5 | (1,2,2) |
| 29.19 | 3.0599 | 1.6 | (2,1,-2) |
| 29.20 | 3.0589 | 1.5 | (2,1,2) |
| 29.32 | 3.0463 | 1.0 | (0,0,4) |
| 31.56 | 2.8346 | 48.7 | (1,0,-4) |
| 31.57 | 2.8338 | 49.5 | (1,0,4) |
| 31.70 | 2.8223 | 84.9 | (2,2,-1) |
| 31.71 | 2.8219 | 86.2 | (2,2,1) |
| 31.95 | 2.8007 | 13.6 | (2,0,-3) |
| 31.97 | 2.7996 | 13.3 | (2,0,3) |
| 32.18 | 2.7818 | 100.0 | (1,2,-3) |
| 32.18 | 2.7813 | 98.6 | (1,2,3) |
Energy Properties
Formation Energy/atom
-0.57749
eV/atom
Energy/atom
-40.10248
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-40.1025
eV/atom
Volume/atom
25.84
ų
c/a Ratio
1.5762
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.6929
μB
Mag. Ordering
FiM
Mag. Sites
8
Magnetization/Volume
0.000840
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Lu · 0.438
Element Family
Lanthanide
Solute Fraction
0.563
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2820
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.6589
J/mol·K
Ω Parameter
5.6908
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.936%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3459
smaller = more stable mixing
VEC
5.688
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
2.885
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9248
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294506
Reference Citation
The crystal structure and related material properties of Tm3Lu7(CoBi2)2 were obtained from the Materials Project database (MP-ID: mp-3294506, 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_Tm3Lu7(CoBi2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73102647
_cell_length_b 8.77859418
_cell_length_c 12.18528916
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.02366455
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm3Lu7(CoBi2)2
_chemical_formula_sum 'Tm6 Lu14 Co4 Bi8'
_cell_volume 826.98557798
_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
Tm Tm0 1 0.34600362 0.75000000 0.69919927 1.0
Tm Tm1 1 0.65399638 0.25000000 0.30080073 1.0
Tm Tm2 1 0.84632870 0.25000000 0.80121610 1.0
Tm Tm3 1 0.15367130 0.75000000 0.19878390 1.0
Tm Tm4 1 0.87400102 0.75000000 0.81638112 1.0
Tm Tm5 1 0.12599898 0.25000000 0.18361888 1.0
Lu Lu6 1 0.37604811 0.25000000 0.68114677 1.0
Lu Lu7 1 0.62395189 0.75000000 0.31885323 1.0
Lu Lu8 1 0.67014068 0.53214272 0.56450359 1.0
Lu Lu9 1 0.32985932 0.46785728 0.43549641 1.0
Lu Lu10 1 0.17024867 0.46739144 0.93563294 1.0
Lu Lu11 1 0.32985932 0.03214272 0.43549641 1.0
Lu Lu12 1 0.82975133 0.53260856 0.06436706 1.0
Lu Lu13 1 0.67014068 0.96785728 0.56450359 1.0
Lu Lu14 1 0.82975133 0.96739144 0.06436706 1.0
Lu Lu15 1 0.17024867 0.03260856 0.93563294 1.0
Lu Lu16 1 0.05623844 0.75000000 0.49649007 1.0
Lu Lu17 1 0.94376156 0.25000000 0.50350993 1.0
Lu Lu18 1 0.55676965 0.25000000 0.00411588 1.0
Lu Lu19 1 0.44323035 0.75000000 0.99588412 1.0
Co Co20 1 0.05750642 0.75000000 0.99421179 1.0
Co Co21 1 0.94249358 0.25000000 0.00578821 1.0
Co Co22 1 0.55731137 0.25000000 0.50514975 1.0
Co Co23 1 0.44268863 0.75000000 0.49485025 1.0
Bi Bi24 1 0.56036376 0.50434407 0.82716055 1.0
Bi Bi25 1 0.43963624 0.49565593 0.17283945 1.0
Bi Bi26 1 0.06204008 0.49409730 0.67250202 1.0
Bi Bi27 1 0.43963624 0.00434407 0.17283945 1.0
Bi Bi28 1 0.93795992 0.50590270 0.32749798 1.0
Bi Bi29 1 0.56036376 0.99565593 0.82716055 1.0
Bi Bi30 1 0.93795992 0.99409730 0.32749798 1.0
Bi Bi31 1 0.06204008 0.00590270 0.67250202 1.0
