CaLaCrCoO6

High-Entropy Materials HEA

MP-ID: mp-1048899 · Space group: Pc (#7)

Materials Project API

Basic Information

Formula

CaLaCrCoO6

MP-ID

mp-1048899

Elements

Sites

Density

5.4668

g/cm³

Volume

234.44

Å³

Cell a

5.5224

Cell b

5.4748

Cell c

9.4708

α Angle

54.96

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
16.05	5.5224	1.0	(1,0,0)
19.74	4.4983	43.2	(1,0,1)
19.81	4.4825	23.0	(0,1,0)
19.90	4.4623	21.8	(0,1,2)
22.87	3.8880	3.1	(1,1,1)
22.94	3.8771	2.2	(0,0,2)
25.60	3.4803	4.2	(1,1,0)
25.67	3.4708	4.2	(1,1,2)
32.42	2.7612	47.9	(2,0,0)
32.56	2.7500	100.0	(1,1,-1)
32.67	2.7407	99.5	(1,1,3)
32.72	2.7373	47.9	(0,2,2)
34.48	2.6012	4.9	(2,0,1)
36.44	2.4654	1.9	(2,1,1)
36.64	2.4526	1.2	(1,2,2)
38.28	2.3510	8.0	(2,1,0)
38.33	2.3480	8.5	(2,1,2)
38.44	2.3417	5.8	(0,1,-2)
38.45	2.3413	9.8	(1,2,1)
38.45	2.3410	8.8	(1,0,3)
38.55	2.3355	10.9	(1,2,3)
38.59	2.3330	5.0	(0,1,4)
40.09	2.2491	13.7	(2,0,2)
40.24	2.2412	7.2	(0,2,0)

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Energy Properties

Formation Energy/atom

-2.52514

eV/atom

Energy/atom

-7.86672

eV/atom

Energy above Hull

0.1189

eV/atom

Uncorrected Energy

-7.0908

eV/atom

Volume/atom

11.72

Å³

c/a Ratio

1.7150

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.9871

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.068190

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

7.4370

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.989%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0217

smaller = more stable mixing

VEC

4.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.904

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7627

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachrrz aaadxcbi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1048899

Reference Citation

The crystal structure and related material properties of CaLaCrCoO6 were obtained from the Materials Project database (MP-ID: mp-1048899, 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_CaLaCrCoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52243400
_cell_length_b   5.47474700
_cell_length_c   9.47076202
_cell_angle_alpha   54.96016037
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaCrCoO6
_chemical_formula_sum   'Ca2 La2 Cr2 Co2 O12'
_cell_volume   234.44038556
_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  0.70753900  0.25938900  0.24999600  1.0
  Ca  Ca1  1  0.29246100  0.25938900  0.74999600  1.0
  La  La2  1  0.21721000  0.74321400  0.25019300  1.0
  La  La3  1  0.78279000  0.74321400  0.75019300  1.0
  Cr  Cr4  1  0.25029900  0.99934500  0.50040900  1.0
  Cr  Cr5  1  0.74970100  0.99934500  0.00040900  1.0
  Co  Co6  1  0.24958000  0.50066300  0.99913600  1.0
  Co  Co7  1  0.75042000  0.50066300  0.49913600  1.0
  O  O8  1  0.73180300  0.18241500  0.74656300  1.0
  O  O9  1  0.46223600  0.74302900  0.03739800  1.0
  O  O10  1  0.46877200  0.32647500  0.46064400  1.0
  O  O11  1  0.96381000  0.66393600  0.04270100  1.0
  O  O12  1  0.95822300  0.25572900  0.45902200  1.0
  O  O13  1  0.23491200  0.82580900  0.75393800  1.0
  O  O14  1  0.26819700  0.18241500  0.24656300  1.0
  O  O15  1  0.53776400  0.74302900  0.53739800  1.0
  O  O16  1  0.53122800  0.32647500  0.96064400  1.0
  O  O17  1  0.03619000  0.66393600  0.54270100  1.0
  O  O18  1  0.04177700  0.25572900  0.95902200  1.0
  O  O19  1  0.76508800  0.82580900  0.25393800  1.0

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