La12Cu6O25

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-757399 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

La12Cu6O25

MP-ID

mp-757399

Elements

Sites

Density

7.0509

g/cm³

Volume

576.56

Å³

Cell a

8.9108

Cell b

8.9108

Cell c

7.6758

α Angle

77.54

β Angle

77.54

γ Angle

94.16

Space Group

Point Group

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
13.57	6.5252	2.3	(1,-1,0)
24.17	3.6820	18.0	(1,0,2)
24.18	3.6813	18.3	(2,1,0)
27.34	3.2626	19.3	(2,-2,0)
31.08	2.8780	98.9	(2,-1,2)
31.08	2.8776	100.0	(3,0,0)
33.00	2.7144	60.0	(2,2,2)
33.02	2.7126	59.9	(1,1,-2)
35.83	2.5062	1.1	(3,1,2)
35.85	2.5048	1.1	(2,0,-2)
41.52	2.1751	23.1	(3,-3,0)
41.86	2.1583	14.6	(3,-2,2)
41.86	2.1581	14.1	(4,-1,0)
43.36	2.0867	23.7	(4,0,2)
43.38	2.0859	23.7	(3,-1,-2)
47.37	1.9190	30.7	(1,1,4)
47.38	1.9185	30.1	(3,3,0)
53.86	1.7021	2.4	(3,2,4)
53.87	1.7019	2.4	(4,3,2)
53.89	1.7012	2.4	(1,0,-4)
53.90	1.7010	2.4	(3,2,-2)
54.03	1.6974	13.3	(5,-1,2)
54.04	1.6969	13.3	(4,-2,-2)
54.74	1.6770	10.6	(4,-3,2)

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Energy Properties

Formation Energy/atom

-2.93572

eV/atom

Energy/atom

-7.76191

eV/atom

Energy above Hull

0.0724

eV/atom

Uncorrected Energy

-7.3625

eV/atom

Volume/atom

13.41

Å³

c/a Ratio

0.8614

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0054

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

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

1.2726

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.261%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0515

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

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.521

Family

O-rich Multi-Component

Matrix Element

O · 0.581

Related Tasks

Related computation task IDs (2)

aaabywac aaaczcjj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-757399

Reference Citation

The crystal structure and related material properties of La12Cu6O25 were obtained from the Materials Project database (MP-ID: mp-757399, 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…

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Raw CIF Data

# generated using pymatgen
data_La12Cu6O25
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.91079677
_cell_length_b   8.91079677
_cell_length_c   7.67581589
_cell_angle_alpha   77.53921555
_cell_angle_beta   77.53921555
_cell_angle_gamma   94.15589936
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La12Cu6O25
_chemical_formula_sum   'La12 Cu6 O25'
_cell_volume   576.55579404
_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  0.35718200  0.97336200  0.91733800  1.0
  La  La1  1  0.97377100  0.03087800  0.25172700  1.0
  La  La2  1  0.68911400  0.30982200  0.24718700  1.0
  La  La3  1  0.35484300  0.96824600  0.42130600  1.0
  La  La4  1  0.02663800  0.64281800  0.08266200  1.0
  La  La5  1  0.31114700  0.36291200  0.08179800  1.0
  La  La6  1  0.96912200  0.02622900  0.74827300  1.0
  La  La7  1  0.69017800  0.31088600  0.75281300  1.0
  La  La8  1  0.64707600  0.68613200  0.41772300  1.0
  La  La9  1  0.31386800  0.35292400  0.58227700  1.0
  La  La10  1  0.63708800  0.68885300  0.91820200  1.0
  La  La11  1  0.03175400  0.64515700  0.57869400  1.0
  Cu  Cu12  1  0.00066400  0.33357200  0.91597900  1.0
  Cu  Cu13  1  0.66642800  0.99933600  0.08402000  1.0
  Cu  Cu14  1  0.33706000  0.66424300  0.24903000  1.0
  Cu  Cu15  1  0.00101100  0.33624200  0.41613300  1.0
  Cu  Cu16  1  0.66375800  0.99898900  0.58386700  1.0
  Cu  Cu17  1  0.33575700  0.66294000  0.75097000  1.0
  O  O18  1  0.83969100  0.16030900  0.00000000  1.0
  O  O19  1  0.48562000  0.17339100  0.08560700  1.0
  O  O20  1  0.84900300  0.82521300  0.07565900  1.0
  O  O21  1  0.17478700  0.15099700  0.92434100  1.0
  O  O22  1  0.99327700  0.33885500  0.16819300  1.0
  O  O23  1  0.82845500  0.17154500  0.50000000  1.0
  O  O24  1  0.31506500  0.68493500  0.00000000  1.0
  O  O25  1  0.66586800  0.00591200  0.33323900  1.0
  O  O26  1  0.50457600  0.82800100  0.16954500  1.0
  O  O27  1  0.43239400  0.12497300  0.60954900  1.0
  O  O28  1  0.15256000  0.85319800  0.26069300  1.0
  O  O29  1  0.51214300  0.49004600  0.18962900  1.0
  O  O30  1  0.17410500  0.14978400  0.41391000  1.0
  O  O31  1  0.85021600  0.82589500  0.58609000  1.0
  O  O32  1  0.87502700  0.56760600  0.39045100  1.0
  O  O33  1  0.18144800  0.48935000  0.33551600  1.0
  O  O34  1  0.99408800  0.33413200  0.66676100  1.0
  O  O35  1  0.59214500  0.40785500  0.50000000  1.0
  O  O36  1  0.51065000  0.81855200  0.66448400  1.0
  O  O37  1  0.66114500  0.00672300  0.83180700  1.0
  O  O38  1  0.34386900  0.65613100  0.50000000  1.0
  O  O39  1  0.82660900  0.51438000  0.91439300  1.0
  O  O40  1  0.14680200  0.84744000  0.73930700  1.0
  O  O41  1  0.50995400  0.48785700  0.81037100  1.0
  O  O42  1  0.17199900  0.49542400  0.83045500  1.0

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