La12Cu10O31

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-675164 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

La12Cu10O31

MP-ID

mp-675164

Elements

Sites

Density

5.7856

g/cm³

Volume

803.15

Å³

Cell a

6.7078

Cell b

6.7078

Cell c

20.6841

α Angle

89.94

β Angle

89.94

γ Angle

120.35

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
4.27	20.6841	7.7	(0,0,0,1)
8.55	10.3421	3.1	(0,0,0,2)
15.23	5.8192	4.0	(1,-1,0,0)
15.31	5.7887	14.4	(1,0,-1,0)
15.82	5.6017	1.8	(1,-1,0,1)
17.15	5.1710	46.5	(0,0,0,4)
17.49	5.0715	2.2	(1,-1,0,2)
19.97	4.4470	3.0	(1,-1,0,3)
21.48	4.1368	2.8	(0,0,0,5)
23.01	3.8654	1.4	(1,-1,0,4)
23.04	3.8598	7.2	(1,0,-1,4)
23.08	3.8531	7.7	(1,0,-1,-4)
25.84	3.4474	1.7	(0,0,0,6)
26.43	3.3717	1.0	(1,-1,0,5)
26.58	3.3538	60.7	(2,-1,-1,0)
26.72	3.3363	37.7	(1,1,-2,0)
29.77	3.0008	1.8	(1,1,-2,-3)
30.25	2.9549	5.0	(0,0,0,7)
30.73	2.9096	6.6	(2,-2,0,0)
30.89	2.8944	9.1	(2,0,-2,0)
31.79	2.8151	100.0	(2,-1,-1,4)
31.82	2.8125	44.5	(2,-1,-1,-4)
31.89	2.8061	18.4	(1,1,-2,4)
31.95	2.8009	42.7	(1,1,-2,-4)

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Energy Properties

Formation Energy/atom

-2.54408

eV/atom

Energy/atom

-7.32919

eV/atom

Energy above Hull

0.0903

eV/atom

Uncorrected Energy

-6.9274

eV/atom

Volume/atom

15.15

Å³

c/a Ratio

3.0836

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.7101

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000880

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.585

Element Family

Metalloid-Nonmetal

Solute Fraction

0.415

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9647

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0202

J/mol·K

Ω Parameter

1.1913

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.984%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0071

smaller = more stable mixing

VEC

5.094

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.759

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8781

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.504

Family

O-rich Multi-Component

Matrix Element

O · 0.585

Related Tasks

Related computation task IDs (2)

aaacbyif aaaedvsx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-675164

Reference Citation

The crystal structure and related material properties of La12Cu10O31 were obtained from the Materials Project database (MP-ID: mp-675164, 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_La12Cu10O31
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.70774755
_cell_length_b   6.70774755
_cell_length_c   20.68413937
_cell_angle_alpha   89.94231543
_cell_angle_beta   89.94231543
_cell_angle_gamma   120.34579255
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La12Cu10O31
_chemical_formula_sum   'La12 Cu10 O31'
_cell_volume   803.15020617
_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  0.99970600  0.99969800  0.12896500  1.0
  La  La1  1  0.98611200  0.00000600  0.38633600  1.0
  La  La2  1  0.99999400  0.01388800  0.61366400  1.0
  La  La3  1  0.00030200  0.00029400  0.87103500  1.0
  La  La4  1  0.66592500  0.33306900  0.12970900  1.0
  La  La5  1  0.66512100  0.32899800  0.61745000  1.0
  La  La6  1  0.67100200  0.33487900  0.38255000  1.0
  La  La7  1  0.66693100  0.33407500  0.87029100  1.0
  La  La8  1  0.33311400  0.66717200  0.87098900  1.0
  La  La9  1  0.33315400  0.64983100  0.38251200  1.0
  La  La10  1  0.35016900  0.66684600  0.61748800  1.0
  La  La11  1  0.33282800  0.66688600  0.12901100  1.0
  Cu  Cu12  1  0.15934200  0.32997500  0.25562600  1.0
  Cu  Cu13  1  0.17054300  0.33467300  0.74409200  1.0
  Cu  Cu14  1  0.16638400  0.33298400  0.00001300  1.0
  Cu  Cu15  1  0.66532700  0.82945700  0.25590800  1.0
  Cu  Cu16  1  0.66701600  0.83361600  0.99998700  1.0
  Cu  Cu17  1  0.67002500  0.84065800  0.74437400  1.0
  Cu  Cu18  1  0.16118200  0.83881800  0.50000000  1.0
  Cu  Cu19  1  0.16638000  0.83362000  0.00000000  1.0
  Cu  Cu20  1  0.17066000  0.83990600  0.25642400  1.0
  Cu  Cu21  1  0.16009400  0.82934000  0.74357600  1.0
  O  O22  1  0.00749000  0.99251000  0.50000000  1.0
  O  O23  1  0.00094500  0.99905500  0.00000000  1.0
  O  O24  1  0.66714400  0.00024100  0.32767000  1.0
  O  O25  1  0.64840500  0.00612500  0.57420700  1.0
  O  O26  1  0.66893200  0.00198200  0.07613100  1.0
  O  O27  1  0.99503700  0.33241500  0.18004300  1.0
  O  O28  1  0.99763500  0.99879200  0.25421500  1.0
  O  O29  1  0.00120800  0.00236500  0.74578500  1.0
  O  O30  1  0.32544500  0.32364200  0.32717600  1.0
  O  O31  1  0.33861300  0.33731300  0.81966700  1.0
  O  O32  1  0.35715800  0.34280600  0.57786600  1.0
  O  O33  1  0.33447900  0.33452200  0.07615900  1.0
  O  O34  1  0.00465800  0.67609000  0.32836700  1.0
  O  O35  1  0.99387500  0.35159500  0.42579300  1.0
  O  O36  1  0.99801800  0.33106800  0.92386900  1.0
  O  O37  1  0.99975900  0.33285600  0.67233000  1.0
  O  O38  1  0.66268700  0.66138700  0.18033300  1.0
  O  O39  1  0.67635800  0.67455500  0.67282400  1.0
  O  O40  1  0.65719400  0.64284200  0.42213400  1.0
  O  O41  1  0.66547800  0.66552100  0.92384100  1.0
  O  O42  1  0.33220100  0.66779900  0.00000000  1.0
  O  O43  1  0.33065800  0.66596000  0.25603800  1.0
  O  O44  1  0.33404000  0.66934200  0.74396200  1.0
  O  O45  1  0.66758500  0.00496300  0.81995700  1.0
  O  O46  1  0.01336100  0.66045400  0.56822900  1.0
  O  O47  1  0.99579100  0.66232100  0.81976400  1.0
  O  O48  1  0.99964800  0.66724800  0.07665100  1.0
  O  O49  1  0.33767900  0.00420900  0.18023600  1.0
  O  O50  1  0.32391000  0.99534200  0.67163300  1.0
  O  O51  1  0.33954600  0.98663900  0.43177100  1.0
  O  O52  1  0.33275200  0.00035200  0.92334900  1.0

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