LiNbCuO4

High-Entropy Materials HEA

MP-ID: mp-774473 · Space group: P4_322 (#95)

Materials Project API

Basic Information

Formula

LiNbCuO4

MP-ID

mp-774473

Elements

Sites

Density

4.7354

g/cm³

Volume

318.95

Å³

Cell a

6.2240

Cell b

6.2240

Cell c

8.2335

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_322

Point Group

422

Crystal System

Tetragonal

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
14.23	6.2240	36.3	(1,0,0)
20.18	4.4010	4.4	(1,1,0)
22.91	3.8813	60.8	(1,1,1)
25.95	3.4336	40.7	(1,0,2)
28.69	3.1120	18.0	(2,0,0)
29.72	3.0065	37.9	(1,1,2)
30.71	2.9110	4.8	(2,0,1)
32.16	2.7835	17.2	(2,1,0)
34.00	2.6369	100.0	(2,1,1)
35.76	2.5112	50.5	(1,0,3)
36.18	2.4825	4.5	(2,0,2)
38.66	2.3288	12.7	(1,1,3)
39.06	2.3059	5.4	(2,1,2)
41.02	2.2005	10.7	(2,2,0)
42.52	2.1259	2.2	(2,2,1)
43.63	2.0747	4.9	(3,0,0)
43.99	2.0584	5.6	(0,0,4)
45.06	2.0118	1.2	(3,0,1)
46.47	1.9543	2.1	(2,1,3)
46.47	1.9543	2.5	(1,0,4)
47.50	1.9143	15.3	(3,1,1)
51.46	1.7757	20.6	(3,1,2)
53.36	1.7168	2.3	(2,2,3)
53.36	1.7168	7.8	(2,0,4)

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Energy Properties

Formation Energy/atom

-2.22876

eV/atom

Energy/atom

-7.35751

eV/atom

Energy above Hull

0.1117

eV/atom

Uncorrected Energy

-6.9649

eV/atom

Volume/atom

11.39

Å³

c/a Ratio

1.3229

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012540

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

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

7.5134

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.224%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9955

smaller = more stable mixing

VEC

4.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.872

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabxcvk aaadzbur

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774473

Reference Citation

The crystal structure and related material properties of LiNbCuO4 were obtained from the Materials Project database (MP-ID: mp-774473, 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_LiNbCuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22398000
_cell_length_b   6.22398000
_cell_length_c   8.23351800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNbCuO4
_chemical_formula_sum   'Li4 Nb4 Cu4 O16'
_cell_volume   318.94941957
_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
  Li  Li0  1  0.50000000  0.71696400  0.00000000  1.0
  Li  Li1  1  0.50000000  0.28303600  0.50000000  1.0
  Li  Li2  1  0.71696400  0.50000000  0.25000000  1.0
  Li  Li3  1  0.28303600  0.50000000  0.75000000  1.0
  Nb  Nb4  1  0.71253700  0.00000000  0.25000000  1.0
  Nb  Nb5  1  0.00000000  0.71253700  0.00000000  1.0
  Nb  Nb6  1  0.00000000  0.28746300  0.50000000  1.0
  Nb  Nb7  1  0.28746300  0.00000000  0.75000000  1.0
  Cu  Cu8  1  0.75682600  0.75682600  0.62500000  1.0
  Cu  Cu9  1  0.75682600  0.24317400  0.87500000  1.0
  Cu  Cu10  1  0.24317400  0.75682600  0.37500000  1.0
  Cu  Cu11  1  0.24317400  0.24317400  0.12500000  1.0
  O  O12  1  0.51903700  0.76277800  0.26002600  1.0
  O  O13  1  0.51903700  0.23722200  0.23997400  1.0
  O  O14  1  0.76277800  0.51903700  0.98997400  1.0
  O  O15  1  0.76277800  0.48096300  0.51002600  1.0
  O  O16  1  0.76540700  0.97569200  0.00889100  1.0
  O  O17  1  0.76540700  0.02430800  0.49110900  1.0
  O  O18  1  0.97569200  0.76540700  0.24110900  1.0
  O  O19  1  0.97569200  0.23459300  0.25889100  1.0
  O  O20  1  0.02430800  0.76540700  0.75889100  1.0
  O  O21  1  0.02430800  0.23459300  0.74110900  1.0
  O  O22  1  0.23459300  0.02430800  0.50889100  1.0
  O  O23  1  0.23459300  0.97569200  0.99110900  1.0
  O  O24  1  0.23722200  0.51903700  0.01002600  1.0
  O  O25  1  0.23722200  0.48096300  0.48997400  1.0
  O  O26  1  0.48096300  0.76277800  0.73997400  1.0
  O  O27  1  0.48096300  0.23722200  0.76002600  1.0

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