LiNd6(CuO6)2

High-Entropy Materials HEA

MP-ID: mp-756531 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

LiNd6(CuO6)2

MP-ID

mp-756531

Elements

Sites

Density

6.7537

g/cm³

Volume

292.95

Å³

Cell a

8.8093

Cell b

8.8093

Cell c

6.7624

α Angle

68.35

β Angle

68.35

γ Angle

37.30

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
11.51	7.6882	1.8	(1,1,0)
14.22	6.2289	1.7	(0,0,1)
14.40	6.1507	4.4	(1,1,1)
16.76	5.2907	2.0	(1,0,0)
20.52	4.3287	1.4	(1,0,1)
21.58	4.1186	1.2	(1,1,-1)
23.46	3.7915	31.1	(2,1,0)
23.47	3.7897	29.1	(1,0,-1)
23.70	3.7543	1.4	(2,1,1)
29.04	3.0753	8.3	(2,2,2)
31.29	2.8588	99.1	(3,2,1)
31.32	2.8564	100.0	(1,0,2)
31.76	2.8176	33.4	(2,2,-1)
31.76	2.8174	33.4	(1,-1,0)
35.03	2.5615	1.0	(2,0,1)
43.20	2.0941	1.4	(4,3,2)
43.23	2.0926	1.1	(2,1,3)
43.54	2.0787	12.5	(4,4,1)
43.57	2.0774	24.7	(3,1,2)
43.59	2.0763	12.0	(0,0,3)
44.17	2.0502	14.1	(3,3,3)
45.53	1.9923	53.6	(3,1,-1)
51.83	1.7638	4.0	(4,3,-1)
51.84	1.7636	3.8	(3,0,0)

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Energy Properties

Formation Energy/atom

-3.05357

eV/atom

Energy/atom

-7.72460

eV/atom

Energy above Hull

0.0257

eV/atom

Uncorrected Energy

-7.3320

eV/atom

Volume/atom

13.95

Å³

c/a Ratio

0.7676

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9991

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003410

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0466

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7017

J/mol·K

Ω Parameter

1.4908

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.571%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0850

smaller = more stable mixing

VEC

4.238

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.227

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7550

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzhyz aaadywnt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-756531

Reference Citation

The crystal structure and related material properties of LiNd6(CuO6)2 were obtained from the Materials Project database (MP-ID: mp-756531, 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_LiNd6(CuO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.80931306
_cell_length_b   8.80931306
_cell_length_c   6.76235242
_cell_angle_alpha   68.35460284
_cell_angle_beta   68.35460284
_cell_angle_gamma   37.30400365
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNd6(CuO6)2
_chemical_formula_sum   'Li1 Nd6 Cu2 O12'
_cell_volume   292.95194372
_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
  Li  Li0  1  0.00000000  0.00000000  0.00000000  1.0
  Nd  Nd1  1  0.78502400  0.78502400  0.13076500  1.0
  Nd  Nd2  1  0.88510900  0.88510900  0.52905400  1.0
  Nd  Nd3  1  0.45238700  0.45238700  0.79920200  1.0
  Nd  Nd4  1  0.54761300  0.54761300  0.20079800  1.0
  Nd  Nd5  1  0.21497600  0.21497600  0.86923500  1.0
  Nd  Nd6  1  0.11489100  0.11489100  0.47094600  1.0
  Cu  Cu7  1  0.66766600  0.66766600  0.66297900  1.0
  Cu  Cu8  1  0.33233400  0.33233400  0.33702100  1.0
  O  O9  1  0.91729800  0.41846700  0.16471000  1.0
  O  O10  1  0.00000000  0.50000000  0.50000000  1.0
  O  O11  1  0.74885900  0.25114100  0.50000000  1.0
  O  O12  1  0.83079500  0.34774200  0.82126200  1.0
  O  O13  1  0.58153300  0.08270200  0.83529000  1.0
  O  O14  1  0.65225800  0.16920500  0.17873800  1.0
  O  O15  1  0.50000000  0.00000000  0.50000000  1.0
  O  O16  1  0.34774200  0.83079500  0.82126200  1.0
  O  O17  1  0.41846700  0.91729800  0.16471000  1.0
  O  O18  1  0.25114100  0.74885900  0.50000000  1.0
  O  O19  1  0.08270200  0.58153300  0.83529000  1.0
  O  O20  1  0.16920500  0.65225800  0.17873800  1.0

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