Basic Information
Formula
Lu6CuTe2
MP-ID
mp-642315
Elements
3
Sites
36
Density
9.6312
g/cm³
Volume
943.82
ų
Cell a
3.9443
Å
Cell b
11.3165
Å
Cell c
21.1447
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 11.45 | 7.7255 | 3.0 | (0,1,2) |
| 18.53 | 4.7894 | 1.5 | (0,1,4) |
| 24.08 | 3.6955 | 8.6 | (1,0,2) |
| 24.26 | 3.6681 | 1.8 | (1,1,1) |
| 25.06 | 3.5528 | 1.3 | (0,3,2) |
| 25.27 | 3.5241 | 1.8 | (0,0,6) |
| 25.35 | 3.5129 | 6.8 | (1,1,2) |
| 26.31 | 3.3874 | 10.2 | (0,2,5) |
| 26.81 | 3.3258 | 2.6 | (0,3,3) |
| 27.08 | 3.2931 | 2.8 | (1,1,3) |
| 27.89 | 3.1985 | 6.3 | (1,2,1) |
| 28.23 | 3.1613 | 1.2 | (1,0,4) |
| 28.86 | 3.0941 | 9.7 | (1,2,2) |
| 29.33 | 3.0447 | 18.3 | (1,1,4) |
| 29.87 | 2.9914 | 23.8 | (0,2,6) |
| 30.40 | 2.9407 | 70.0 | (1,2,3) |
| 31.91 | 2.8041 | 5.7 | (0,4,1) |
| 32.02 | 2.7951 | 100.0 | (1,1,5) |
| 32.44 | 2.7598 | 11.8 | (1,2,4) |
| 32.77 | 2.7330 | 53.4 | (0,4,2) |
| 32.85 | 2.7262 | 34.5 | (1,3,0) |
| 33.13 | 2.7038 | 17.9 | (1,3,1) |
| 33.92 | 2.6431 | 36.0 | (0,0,8) |
| 33.96 | 2.6398 | 36.3 | (1,3,2) |
Energy Properties
Formation Energy/atom
-0.70452
eV/atom
Energy/atom
-4.87295
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-4.7792
eV/atom
Volume/atom
26.22
ų
c/a Ratio
5.3608
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0104
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Lu · 0.667
Element Family
Lanthanide
Solute Fraction
0.333
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8487
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.0560
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.526%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3639
smaller = more stable mixing
VEC
3.444
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7725
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-642315
Reference Citation
The crystal structure and related material properties of Lu6CuTe2 were obtained from the Materials Project database (MP-ID: mp-642315, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Lu6CuTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94432100
_cell_length_b 11.31651800
_cell_length_c 21.14473700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu6CuTe2
_chemical_formula_sum 'Lu24 Cu4 Te8'
_cell_volume 943.81604926
_cell_formula_units_Z 4
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 0.75000000 0.93998400 0.64136200 1.0
Lu Lu1 1 0.25000000 0.38033300 0.47569700 1.0
Lu Lu2 1 0.25000000 0.11966700 0.97569700 1.0
Lu Lu3 1 0.25000000 0.30942900 0.10864900 1.0
Lu Lu4 1 0.75000000 0.23687500 0.23189900 1.0
Lu Lu5 1 0.25000000 0.76312500 0.76810100 1.0
Lu Lu6 1 0.75000000 0.69057100 0.89135100 1.0
Lu Lu7 1 0.25000000 0.02970500 0.15452100 1.0
Lu Lu8 1 0.75000000 0.11231600 0.49368100 1.0
Lu Lu9 1 0.25000000 0.47029500 0.65452100 1.0
Lu Lu10 1 0.75000000 0.88033300 0.02430300 1.0
Lu Lu11 1 0.75000000 0.56001600 0.14136200 1.0
Lu Lu12 1 0.75000000 0.80942900 0.39135100 1.0
Lu Lu13 1 0.75000000 0.61966700 0.52430300 1.0
Lu Lu14 1 0.25000000 0.43998400 0.85863800 1.0
Lu Lu15 1 0.25000000 0.06001600 0.35863800 1.0
Lu Lu16 1 0.25000000 0.19057100 0.60864900 1.0
Lu Lu17 1 0.25000000 0.73687500 0.26810100 1.0
Lu Lu18 1 0.75000000 0.38768400 0.99368100 1.0
Lu Lu19 1 0.75000000 0.52970500 0.34547900 1.0
Lu Lu20 1 0.25000000 0.61231600 0.00631900 1.0
Lu Lu21 1 0.75000000 0.26312500 0.73189900 1.0
Lu Lu22 1 0.75000000 0.97029500 0.84547900 1.0
Lu Lu23 1 0.25000000 0.88768400 0.50631900 1.0
Cu Cu24 1 0.75000000 0.13620100 0.07665200 1.0
Cu Cu25 1 0.25000000 0.63620100 0.42334800 1.0
Cu Cu26 1 0.25000000 0.86379900 0.92334800 1.0
Cu Cu27 1 0.75000000 0.36379900 0.57665200 1.0
Te Te28 1 0.25000000 0.73309400 0.62576900 1.0
Te Te29 1 0.75000000 0.26690600 0.37423100 1.0
Te Te30 1 0.25000000 0.04590200 0.73871000 1.0
Te Te31 1 0.25000000 0.45409800 0.23871000 1.0
Te Te32 1 0.75000000 0.23309400 0.87423100 1.0
Te Te33 1 0.75000000 0.54590200 0.76129000 1.0
Te Te34 1 0.25000000 0.76690600 0.12576900 1.0
Te Te35 1 0.75000000 0.95409800 0.26129000 1.0
