CaLaFeCuO6

High-Entropy Materials HEA

MP-ID: mp-1043903 · Space group: Pc (#7)

Materials Project API

Basic Information

Formula

CaLaFeCuO6

MP-ID

mp-1043903

Elements

Sites

Density

5.6282

g/cm³

Volume

232.71

Å³

Cell a

5.5250

Cell b

7.6152

Cell c

5.5314

α Angle

89.99

β Angle

90.00

γ Angle

89.39

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
16.02	5.5314	1.5	(0,0,1)
19.75	4.4945	39.3	(1,1,0)
19.84	4.4755	38.9	(0,1,1)
19.84	4.4751	38.9	(0,1,-1)
19.96	4.4493	40.4	(1,-1,0)
22.75	3.9090	1.0	(1,0,1)
22.75	3.9088	1.0	(1,0,-1)
23.36	3.8074	1.6	(0,2,0)
25.54	3.4883	3.6	(1,1,1)
25.54	3.4880	3.7	(1,1,-1)
25.70	3.4669	3.6	(1,-1,-1)
25.70	3.4668	3.6	(1,-1,1)
32.37	2.7657	95.0	(0,0,2)
32.41	2.7623	96.1	(2,0,0)
32.71	2.7379	100.0	(1,2,1)
32.71	2.7376	100.0	(1,2,-1)
32.96	2.7173	95.5	(1,-2,-1)
32.97	2.7171	95.5	(1,-2,1)
34.50	2.5996	4.0	(0,1,2)
34.50	2.5995	4.0	(0,1,-2)
36.33	2.4731	1.3	(1,0,2)
36.33	2.4731	1.3	(1,0,-2)
38.18	2.3573	10.8	(2,1,1)
38.18	2.3572	10.8	(2,1,-1)

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Energy Properties

Formation Energy/atom

-2.31231

eV/atom

Energy/atom

-7.23217

eV/atom

Energy above Hull

0.0457

eV/atom

Uncorrected Energy

-6.5944

eV/atom

Volume/atom

11.64

Å³

c/a Ratio

1.0012

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0041

μB

Mag. Ordering

AFM

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2275

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.2057

J/mol·K

Ω Parameter

7.8886

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.981%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0052

smaller = more stable mixing

VEC

4.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.751

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7627

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachkhd aaadpnov

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043903

Reference Citation

The crystal structure and related material properties of CaLaFeCuO6 were obtained from the Materials Project database (MP-ID: mp-1043903, 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_CaLaFeCuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52497988
_cell_length_b   7.61517951
_cell_length_c   5.53136301
_cell_angle_alpha   89.99462032
_cell_angle_beta   89.99803734
_cell_angle_gamma   89.38965469
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaFeCuO6
_chemical_formula_sum   'Ca2 La2 Fe2 Cu2 O12'
_cell_volume   232.71177750
_cell_formula_units_Z   2
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
  Ca  Ca0  1  0.50878000  0.25054300  0.54329200  1.0
  Ca  Ca1  1  0.00882100  0.75045000  0.95668300  1.0
  La  La2  1  0.99398200  0.24942700  0.03072300  1.0
  La  La3  1  0.49410100  0.74950900  0.46920300  1.0
  Fe  Fe4  1  0.49931100  0.50046400  0.99985200  1.0
  Fe  Fe5  1  0.99927800  0.00045800  0.50011300  1.0
  Cu  Cu6  1  0.50029400  0.99961100  0.00087600  1.0
  Cu  Cu7  1  0.00039700  0.49963600  0.49907700  1.0
  O  O8  1  0.58228800  0.75531400  0.01672700  1.0
  O  O9  1  0.08213400  0.25541100  0.48322500  1.0
  O  O10  1  0.20963600  0.95829000  0.21788900  1.0
  O  O11  1  0.70964100  0.45829300  0.28220800  1.0
  O  O12  1  0.21699900  0.54229800  0.21159800  1.0
  O  O13  1  0.71697000  0.04227600  0.28833700  1.0
  O  O14  1  0.92792700  0.74452400  0.52090600  1.0
  O  O15  1  0.42782400  0.24452400  0.97919800  1.0
  O  O16  1  0.28435600  0.53657200  0.72299900  1.0
  O  O17  1  0.78429500  0.03658800  0.77703200  1.0
  O  O18  1  0.27642900  0.96287800  0.71758500  1.0
  O  O19  1  0.77653000  0.46293900  0.78247500  1.0

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