Nd12Cu6O25
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-662567 · Space group: C2/m (#12)
Basic Information
Formula
Nd12Cu6O25
MP-ID
mp-662567
Elements
3
Sites
43
Density
7.4347
g/cm³
Volume
561.09
ų
Cell a
8.8228
Å
Cell b
8.8228
Å
Cell c
18.4461
Å
α Angle
69.77
°
β Angle
69.77
°
γ Angle
24.70
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 15.44 | 5.7395 | 1.9 | (1,1,3) |
| 21.94 | 4.0519 | 4.4 | (1,1,-3) |
| 24.36 | 3.6544 | 18.4 | (1,0,1) |
| 24.39 | 3.6488 | 11.7 | (2,2,-1) |
| 25.57 | 3.4834 | 3.3 | (1,0,2) |
| 26.67 | 3.3422 | 7.6 | (1,1,-4) |
| 27.44 | 3.2505 | 26.9 | (2,2,5) |
| 27.74 | 3.2163 | 1.9 | (1,0,3) |
| 28.30 | 3.1533 | 3.2 | (2,1,1) |
| 28.65 | 3.1157 | 5.2 | (2,1,2) |
| 28.91 | 3.0883 | 3.8 | (2,1,0) |
| 29.93 | 2.9857 | 15.7 | (2,1,3) |
| 30.42 | 2.9380 | 6.1 | (2,1,-1) |
| 31.11 | 2.8752 | 58.2 | (0,0,6) |
| 31.16 | 2.8699 | 19.6 | (3,3,2) |
| 31.36 | 2.8521 | 2.7 | (3,3,3) |
| 31.61 | 2.8301 | 1.5 | (1,1,-5) |
| 31.84 | 2.8104 | 28.3 | (3,3,1) |
| 32.03 | 2.7944 | 79.0 | (2,1,4) |
| 32.43 | 2.7610 | 1.4 | (3,3,4) |
| 32.73 | 2.7362 | 100.0 | (2,1,-2) |
| 33.35 | 2.6868 | 4.0 | (3,3,0) |
| 34.28 | 2.6158 | 1.4 | (3,3,5) |
| 34.82 | 2.5763 | 2.6 | (2,1,5) |
Energy Properties
Formation Energy/atom
-2.88180
eV/atom
Energy/atom
-7.66115
eV/atom
Energy above Hull
0.0641
eV/atom
Uncorrected Energy
-7.2617
eV/atom
Volume/atom
13.05
ų
c/a Ratio
2.0907
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0080
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.581
Element Family
Metalloid-Nonmetal
Solute Fraction
0.419
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9463
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.8674
J/mol·K
Ω Parameter
1.3392
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
52.799%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0359
smaller = more stable mixing
VEC
4.698
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.427
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8613
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.526
Family
O-rich Multi-Component
Matrix Element
O · 0.581
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-662567
Reference Citation
The crystal structure and related material properties of Nd12Cu6O25 were obtained from the Materials Project database (MP-ID: mp-662567, 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_Nd12Cu6O25
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.82276182
_cell_length_b 8.82276182
_cell_length_c 18.44607429
_cell_angle_alpha 69.76646427
_cell_angle_beta 69.76646427
_cell_angle_gamma 24.69786973
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd12Cu6O25
_chemical_formula_sum 'Nd12 Cu6 O25'
_cell_volume 561.09304821
_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
Nd Nd0 1 0.83072300 0.83072300 0.42169900 1.0
Nd Nd1 1 0.55241300 0.55241300 0.07092200 1.0
Nd Nd2 1 0.03157200 0.03157200 0.26442000 1.0
Nd Nd3 1 0.34841800 0.34841800 0.23339800 1.0
Nd Nd4 1 0.14310800 0.14310800 0.39714000 1.0
Nd Nd5 1 0.76102900 0.76102900 0.90227400 1.0
Nd Nd6 1 0.65158200 0.65158200 0.76660200 1.0
Nd Nd7 1 0.85689200 0.85689200 0.60286000 1.0
Nd Nd8 1 0.96842800 0.96842800 0.73558000 1.0
Nd Nd9 1 0.44758700 0.44758700 0.92907800 1.0
Nd Nd10 1 0.23897100 0.23897100 0.09772600 1.0
Nd Nd11 1 0.16927700 0.16927700 0.57830100 1.0
Cu Cu12 1 0.10394900 0.10394900 0.91915100 1.0
Cu Cu13 1 0.89605100 0.89605100 0.08084900 1.0
Cu Cu14 1 0.48376800 0.48376800 0.42600400 1.0
Cu Cu15 1 0.31053500 0.31053500 0.75195800 1.0
Cu Cu16 1 0.68946500 0.68946500 0.24804200 1.0
Cu Cu17 1 0.51623200 0.51623200 0.57399600 1.0
O O18 1 0.81204000 0.81204000 0.75263700 1.0
O O19 1 0.18796000 0.18796000 0.24736300 1.0
O O20 1 0.57062600 0.57062600 0.69019500 1.0
O O21 1 0.77758500 0.77758500 0.31370300 1.0
O O22 1 0.39645900 0.39645900 0.08202600 1.0
O O23 1 0.24986300 0.24986300 0.44289300 1.0
O O24 1 0.83079100 0.83079100 0.98905000 1.0
O O25 1 0.21061500 0.21061500 0.84254900 1.0
O O26 1 0.22241500 0.22241500 0.68629700 1.0
O O27 1 0.01824600 0.01824600 0.58919200 1.0
O O28 1 0.62308100 0.62308100 0.15876300 1.0
O O29 1 0.42937400 0.42937400 0.30980500 1.0
O O30 1 0.41414900 0.41414900 0.66354000 1.0
O O31 1 0.58585100 0.58585100 0.33646000 1.0
O O32 1 0.02814500 0.02814500 0.83411500 1.0
O O33 1 0.78938500 0.78938500 0.15745100 1.0
O O34 1 0.75013700 0.75013700 0.55710700 1.0
O O35 1 0.38550600 0.38550600 0.51365200 1.0
O O36 1 0.00000000 0.00000000 0.00000000 1.0
O O37 1 0.60354100 0.60354100 0.91797400 1.0
O O38 1 0.97185500 0.97185500 0.16588500 1.0
O O39 1 0.37691900 0.37691900 0.84123700 1.0
O O40 1 0.61449400 0.61449400 0.48634800 1.0
O O41 1 0.98175400 0.98175400 0.41080800 1.0
O O42 1 0.16920900 0.16920900 0.01095000 1.0
