Lu8TcOsBr8
High-Entropy Materials HEAMP-ID: mp-3297000 · Space group: C2 (#5)
Basic Information
Formula
Lu8TcOsBr8
MP-ID
mp-3297000
Elements
4
Sites
18
Density
7.9540
g/cm³
Volume
485.84
ų
Cell a
8.6738
Å
Cell b
8.6738
Å
Cell c
6.4593
Å
α Angle
89.29
°
β Angle
89.29
°
γ Angle
89.23
°
Space Group
C2
Point Group
2
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 10.20 | 8.6723 | 100.0 | (1,0,0) |
| 17.02 | 5.2103 | 1.3 | (1,0,1) |
| 20.04 | 4.4315 | 1.0 | (1,-1,1) |
| 20.48 | 4.3362 | 1.2 | (2,0,0) |
| 20.48 | 4.3362 | 1.2 | (0,2,0) |
| 24.59 | 3.6205 | 1.2 | (2,0,1) |
| 26.51 | 3.3625 | 2.6 | (2,1,1) |
| 26.85 | 3.3199 | 5.5 | (2,-1,1) |
| 26.90 | 3.3140 | 3.5 | (2,1,-1) |
| 27.62 | 3.2292 | 18.9 | (0,0,2) |
| 28.93 | 3.0868 | 2.1 | (2,2,0) |
| 29.32 | 3.0459 | 1.6 | (2,-2,0) |
| 29.64 | 3.0142 | 1.9 | (1,0,-2) |
| 29.64 | 3.0142 | 1.9 | (0,1,-2) |
| 31.35 | 2.8531 | 2.0 | (1,-1,2) |
| 31.49 | 2.8412 | 5.6 | (1,1,-2) |
| 32.52 | 2.7535 | 3.7 | (3,1,0) |
| 32.79 | 2.7315 | 3.6 | (3,-1,0) |
| 34.43 | 2.6051 | 9.4 | (2,0,2) |
| 34.84 | 2.5749 | 2.5 | (2,0,-2) |
| 34.84 | 2.5749 | 2.5 | (0,2,-2) |
| 35.24 | 2.5471 | 11.9 | (3,1,1) |
| 35.24 | 2.5471 | 11.9 | (1,3,1) |
| 35.59 | 2.5227 | 26.2 | (3,-1,1) |
Energy Properties
Formation Energy/atom
-1.43449
eV/atom
Energy/atom
-28.63782
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-28.6378
eV/atom
Volume/atom
26.99
ų
c/a Ratio
0.7447
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.4082
μB
Mag. Ordering
NM
Mag. Sites
0
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 · 0.444
Element Family
Lanthanide
Solute Fraction
0.556
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0420
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6630
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
19.778%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7985
smaller = more stable mixing
VEC
3.833
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7516
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3297000
Reference Citation
The crystal structure and related material properties of Lu8TcOsBr8 were obtained from the Materials Project database (MP-ID: mp-3297000, 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_Lu8TcOsBr8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67377063
_cell_length_b 8.67376920
_cell_length_c 6.45931390
_cell_angle_alpha 89.29323234
_cell_angle_beta 89.29324049
_cell_angle_gamma 89.22798411
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu8TcOsBr8
_chemical_formula_sum 'Lu8 Tc1 Os1 Br8'
_cell_volume 485.84478982
_cell_formula_units_Z 1
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
Lu Lu0 1 0.75127367 0.09943682 0.98968781 1.0
Lu Lu1 1 0.09935149 0.75175050 0.48755168 1.0
Lu Lu2 1 0.09663036 0.24690055 0.99001624 1.0
Lu Lu3 1 0.24691902 0.09714400 0.48790403 1.0
Lu Lu4 1 0.90285600 0.75308098 0.01209597 1.0
Lu Lu5 1 0.90056318 0.24872633 0.51031219 1.0
Lu Lu6 1 0.24824950 0.90064851 0.01244832 1.0
Lu Lu7 1 0.75309945 0.90336964 0.50998376 1.0
Tc Tc8 1 0.99291187 0.00708813 0.25000000 1.0
Os Os9 1 0.00679921 0.99320079 0.75000000 1.0
Br Br10 1 0.57567976 0.18531024 0.59631256 1.0
Br Br11 1 0.80593126 0.58059866 0.40340790 1.0
Br Br12 1 0.41940134 0.19406874 0.09659210 1.0
Br Br13 1 0.19446337 0.41888050 0.59751656 1.0
Br Br14 1 0.58111950 0.80553663 0.90248344 1.0
Br Br15 1 0.42443492 0.81437666 0.40566304 1.0
Br Br16 1 0.18562334 0.57556508 0.09433696 1.0
Br Br17 1 0.81468976 0.42432024 0.90368744 1.0
