La6Cu6O17
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-766360 · Space group: P312 (#149)
Basic Information
Formula
La6Cu6O17
MP-ID
mp-766360
Elements
3
Sites
29
Density
5.9612
g/cm³
Volume
414.13
ų
Cell a
6.7584
Å
Cell b
6.7584
Å
Cell c
10.4694
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P312
Point Group
32
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 |
|---|---|---|---|
| 8.45 | 10.4694 | 1.4 | (0,0,0,1) |
| 15.14 | 5.8529 | 1.2 | (1,-1,0,0) |
| 15.14 | 5.8529 | 2.5 | (1,0,-1,0) |
| 16.94 | 5.2347 | 20.0 | (0,0,0,2) |
| 17.36 | 5.1088 | 4.4 | (1,0,-1,1) |
| 22.79 | 3.9018 | 2.2 | (1,0,-1,2) |
| 26.38 | 3.3792 | 79.4 | (2,-1,-1,0) |
| 29.81 | 2.9974 | 37.5 | (1,0,-1,3) |
| 30.55 | 2.9265 | 5.5 | (2,0,-2,0) |
| 31.51 | 2.8390 | 100.0 | (2,-1,-1,2) |
| 31.51 | 2.8390 | 50.0 | (1,1,-2,2) |
| 31.75 | 2.8184 | 15.3 | (2,-2,0,1) |
| 31.75 | 2.8184 | 30.5 | (2,0,-2,1) |
| 34.26 | 2.6174 | 30.3 | (0,0,0,4) |
| 35.13 | 2.5544 | 8.2 | (2,0,-2,2) |
| 37.65 | 2.3893 | 3.6 | (1,0,-1,4) |
| 40.22 | 2.2424 | 1.1 | (2,0,-2,3) |
| 40.79 | 2.2122 | 1.0 | (3,-1,-2,0) |
| 43.75 | 2.0693 | 41.8 | (2,-1,-1,4) |
| 44.46 | 2.0377 | 1.1 | (3,-1,-2,2) |
| 46.04 | 1.9715 | 4.5 | (1,0,-1,5) |
| 46.55 | 1.9510 | 32.8 | (3,0,-3,0) |
| 46.55 | 1.9509 | 1.5 | (2,0,-2,4) |
| 48.74 | 1.8684 | 18.9 | (3,-1,-2,3) |
Energy Properties
Formation Energy/atom
-2.45136
eV/atom
Energy/atom
-7.22124
eV/atom
Energy above Hull
0.0397
eV/atom
Uncorrected Energy
-6.8185
eV/atom
Volume/atom
14.28
ų
c/a Ratio
1.5491
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0291
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000070
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.586
Element Family
Metalloid-Nonmetal
Solute Fraction
0.414
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9650
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.0233
J/mol·K
Ω Parameter
1.1926
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.370%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9895
smaller = more stable mixing
VEC
5.241
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.767
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8784
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.538
Family
O-rich Multi-Component
Matrix Element
O · 0.586
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-766360
Reference Citation
The crystal structure and related material properties of La6Cu6O17 were obtained from the Materials Project database (MP-ID: mp-766360, 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_La6Cu6O17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75835242
_cell_length_b 6.75835242
_cell_length_c 10.46944000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000407
_symmetry_Int_Tables_number 1
_chemical_formula_structural La6Cu6O17
_chemical_formula_sum 'La6 Cu6 O17'
_cell_volume 414.12908711
_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
La La0 1 0.00000000 0.00000000 0.23056300 1.0
La La1 1 0.66666700 0.33333300 0.75353900 1.0
La La2 1 0.66666700 0.33333300 0.24646100 1.0
La La3 1 0.00000000 0.00000000 0.76943700 1.0
La La4 1 0.33333300 0.66666700 0.70965000 1.0
La La5 1 0.33333300 0.66666700 0.29035000 1.0
Cu Cu6 1 0.83458200 0.16541800 0.50000000 1.0
Cu Cu7 1 0.83458200 0.66916400 0.50000000 1.0
Cu Cu8 1 0.00828400 0.50414200 0.00000000 1.0
Cu Cu9 1 0.33083600 0.16541800 0.50000000 1.0
Cu Cu10 1 0.49585800 0.99171600 0.00000000 1.0
Cu Cu11 1 0.49585800 0.50414200 0.00000000 1.0
O O12 1 0.70115200 0.02973700 0.65638200 1.0
O O13 1 0.97026300 0.29884800 0.34361800 1.0
O O14 1 0.70115200 0.67141400 0.34361800 1.0
O O15 1 0.66666700 0.33333300 0.00000000 1.0
O O16 1 0.66666700 0.33333300 0.50000000 1.0
O O17 1 0.00000000 0.00000000 0.50000000 1.0
O O18 1 0.97026300 0.67141400 0.65638200 1.0
O O19 1 0.32858600 0.29884800 0.65638200 1.0
O O20 1 0.00914800 0.66454200 0.14689200 1.0
O O21 1 0.32858600 0.02973700 0.34361800 1.0
O O22 1 0.00914800 0.34460600 0.85310800 1.0
O O23 1 0.33545800 0.99085200 0.85310800 1.0
O O24 1 0.33333300 0.66666700 0.50000000 1.0
O O25 1 0.33333300 0.66666700 0.00000000 1.0
O O26 1 0.65539400 0.99085200 0.14689200 1.0
O O27 1 0.33545800 0.34460600 0.14689200 1.0
O O28 1 0.65539400 0.66454200 0.85310800 1.0
