CaLaFeCoO6

High-Entropy Materials HEA

MP-ID: mp-1043894 · Space group: Pc (#7)

Materials Project API

Basic Information

Formula

CaLaFeCoO6

MP-ID

mp-1043894

Elements

Sites

Density

5.5588

g/cm³

Volume

232.86

Å³

Cell a

5.4592

Cell b

5.4789

Cell c

9.5046

α Angle

54.99

β Angle

90.00

γ Angle

90.00

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
19.78	4.4878	20.9	(0,1,0)
19.85	4.4734	20.6	(0,1,2)
19.86	4.4698	40.5	(1,0,1)
22.85	3.8926	1.5	(0,0,2)
23.00	3.8672	1.9	(1,1,1)
25.70	3.4667	2.5	(1,1,0)
25.75	3.4601	2.5	(1,1,2)
32.60	2.7468	100.0	(1,1,-1)
32.68	2.7402	97.8	(1,1,3)
32.69	2.7395	47.1	(0,2,2)
32.81	2.7296	46.1	(2,0,0)
34.83	2.5759	3.2	(2,0,1)
38.33	2.3484	5.6	(0,1,-2)
38.41	2.3437	8.2	(1,0,3)
38.43	2.3422	4.9	(0,1,4)
38.51	2.3377	9.4	(1,2,1)
38.58	2.3337	9.6	(1,2,3)
38.61	2.3321	7.9	(2,1,0)
38.64	2.3301	8.0	(2,1,2)
40.19	2.2439	6.2	(0,2,0)
40.32	2.2367	6.5	(0,2,4)
40.36	2.2349	13.4	(2,0,2)
41.88	2.1573	1.3	(1,1,-2)
41.97	2.1525	1.3	(1,1,4)

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Energy Properties

Formation Energy/atom

-2.40629

eV/atom

Energy/atom

-7.62957

eV/atom

Energy above Hull

0.0409

eV/atom

Uncorrected Energy

-6.8280

eV/atom

Volume/atom

11.64

Å³

c/a Ratio

1.7410

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.9986

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.068710

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

5.4601

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.999%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0067

smaller = more stable mixing

VEC

4.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.162

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7627

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachkgw aaadxccj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043894

Reference Citation

The crystal structure and related material properties of CaLaFeCoO6 were obtained from the Materials Project database (MP-ID: mp-1043894, 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_CaLaFeCoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45918000
_cell_length_b   5.47893300
_cell_length_c   9.50463603
_cell_angle_alpha   54.99418809
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaFeCoO6
_chemical_formula_sum   'Ca2 La2 Fe2 Co2 O12'
_cell_volume   232.85875121
_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  0.71383500  0.74134400  0.74969600  1.0
  Ca  Ca1  1  0.28616500  0.74134400  0.24969600  1.0
  La  La2  1  0.22376300  0.25432900  0.75070200  1.0
  La  La3  1  0.77623700  0.25432900  0.25070200  1.0
  Fe  Fe4  1  0.74995200  0.00006000  0.99966600  1.0
  Fe  Fe5  1  0.25004800  0.00006000  0.49966600  1.0
  Co  Co6  1  0.75074400  0.49986000  0.50027100  1.0
  Co  Co7  1  0.24925600  0.49986000  0.00027100  1.0
  O  O8  1  0.23896400  0.17103600  0.25145000  1.0
  O  O9  1  0.02928500  0.74282200  0.04197000  1.0
  O  O10  1  0.02404300  0.33258800  0.45964700  1.0
  O  O11  1  0.97595700  0.33258800  0.95964700  1.0
  O  O12  1  0.97071500  0.74282200  0.54197000  1.0
  O  O13  1  0.76103600  0.17103600  0.75145000  1.0
  O  O14  1  0.73512600  0.82083000  0.24814300  1.0
  O  O15  1  0.52575000  0.25989400  0.46156200  1.0
  O  O16  1  0.51914000  0.67724000  0.03689000  1.0
  O  O17  1  0.48086000  0.67724000  0.53689000  1.0
  O  O18  1  0.47425000  0.25989400  0.96156200  1.0
  O  O19  1  0.26487400  0.82083000  0.74814300  1.0

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