CaLaCrFeO6

High-Entropy Materials HEA

MP-ID: mp-1043895 · Space group: Pc (#7)

Materials Project API

Basic Information

Formula

CaLaCrFeO6

MP-ID

mp-1043895

Elements

Sites

Density

5.4156

g/cm³

Volume

234.76

Å³

Cell a

5.5293

Cell b

5.5065

Cell c

7.7106

α Angle

89.75

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
16.03	5.5293	1.5	(1,0,0)
19.76	4.4934	43.5	(1,0,-1)
19.76	4.4933	43.5	(1,0,1)
19.77	4.4905	45.6	(0,1,1)
19.85	4.4718	44.7	(0,1,-1)
22.79	3.9017	3.8	(1,1,0)
22.79	3.9017	3.8	(1,-1,0)
23.07	3.8553	5.2	(0,0,2)
25.55	3.4858	3.1	(1,1,1)
25.55	3.4857	3.1	(1,-1,-1)
25.62	3.4770	3.2	(1,1,-1)
25.62	3.4770	3.2	(1,-1,1)
32.38	2.7646	95.4	(2,0,0)
32.52	2.7532	94.7	(0,2,0)
32.60	2.7466	100.0	(1,1,2)
32.60	2.7466	100.0	(1,-1,-2)
32.71	2.7381	98.7	(1,1,-2)
32.71	2.7381	98.7	(1,-1,2)
34.46	2.6024	3.9	(2,0,-1)
34.46	2.6024	3.9	(2,0,1)
36.36	2.4707	1.3	(2,1,0)
36.36	2.4707	1.3	(2,-1,0)
36.46	2.4646	1.0	(1,2,0)
36.46	2.4646	1.0	(1,-2,0)

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Energy Properties

Formation Energy/atom

-2.73675

eV/atom

Energy/atom

-8.21199

eV/atom

Energy above Hull

0.0314

eV/atom

Uncorrected Energy

-7.3743

eV/atom

Volume/atom

11.74

Å³

c/a Ratio

1.3945

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.9940

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.059610

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

6.3389

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.981%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0254

smaller = more stable mixing

VEC

4.300

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.067

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7627

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachkhc aaadpimr aaadrxkg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043895

Reference Citation

The crystal structure and related material properties of CaLaCrFeO6 were obtained from the Materials Project database (MP-ID: mp-1043895, 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_CaLaCrFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52926900
_cell_length_b   5.50652593
_cell_length_c   7.71058333
_cell_angle_alpha   89.74754638
_cell_angle_beta   90.00043231
_cell_angle_gamma   89.99929438
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaCrFeO6
_chemical_formula_sum   'Ca2 La2 Cr2 Fe2 O12'
_cell_volume   234.76233842
_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  0.53750100  0.51139900  0.25040600  1.0
  Ca  Ca1  1  0.96250200  0.01139300  0.75039800  1.0
  La  La2  1  0.02842900  0.99135500  0.24851900  1.0
  La  La3  1  0.47157000  0.49135400  0.74852300  1.0
  Cr  Cr4  1  0.50049200  0.99977500  0.49894600  1.0
  Cr  Cr5  1  0.99951300  0.49978200  0.99893700  1.0
  Fe  Fe6  1  0.49971500  0.99943500  0.00009700  1.0
  Fe  Fe7  1  0.00028600  0.49944000  0.50009500  1.0
  O  O8  1  0.01356700  0.58075100  0.75688900  1.0
  O  O9  1  0.21621800  0.21651700  0.95577400  1.0
  O  O10  1  0.22396100  0.20813200  0.54243500  1.0
  O  O11  1  0.27603400  0.70814000  0.04243700  1.0
  O  O12  1  0.28378700  0.71652300  0.45577600  1.0
  O  O13  1  0.48642900  0.08074300  0.25689200  1.0
  O  O14  1  0.51710500  0.92705900  0.74386400  1.0
  O  O15  1  0.72050700  0.27905200  0.54169400  1.0
  O  O16  1  0.72726400  0.28651500  0.96137600  1.0
  O  O17  1  0.77273700  0.78652200  0.46137500  1.0
  O  O18  1  0.77948900  0.77905500  0.04169500  1.0
  O  O19  1  0.98289500  0.42705800  0.24387100  1.0

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