CaLaFeNiO6

High-Entropy Materials HEA

MP-ID: mp-1043874 · Space group: Pc (#7)

Materials Project API

Basic Information

Formula

CaLaFeNiO6

MP-ID

mp-1043874

Elements

Sites

Density

5.6134

g/cm³

Volume

230.45

Å³

Cell a

5.4744

Cell b

5.4588

Cell c

7.7117

α Angle

89.84

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

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
16.19	5.4744	1.3	(1,0,0)
19.89	4.4640	40.2	(1,0,1)
19.89	4.4640	40.2	(1,0,-1)
19.90	4.4614	41.3	(0,1,1)
19.95	4.4496	41.6	(0,1,-1)
23.01	3.8655	1.5	(1,1,0)
23.01	3.8654	1.5	(1,-1,0)
23.07	3.8558	2.4	(0,0,2)
25.76	3.4585	3.2	(1,1,1)
25.76	3.4583	3.2	(1,-1,-1)
25.80	3.4530	3.3	(1,1,-1)
25.80	3.4528	3.3	(1,-1,1)
32.72	2.7372	95.3	(2,0,0)
32.77	2.7326	100.0	(1,1,2)
32.77	2.7326	100.0	(1,-1,-2)
32.81	2.7294	95.4	(0,2,0)
32.84	2.7272	99.5	(1,1,-2)
32.84	2.7272	99.5	(1,-1,2)
34.78	2.5795	3.8	(2,0,1)
34.78	2.5795	3.8	(2,0,-1)
36.73	2.4469	1.2	(2,1,0)
36.73	2.4468	1.2	(2,-1,0)
38.59	2.3331	8.3	(2,1,1)
38.59	2.3331	8.3	(2,-1,-1)

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Energy Properties

Formation Energy/atom

-2.35264

eV/atom

Energy/atom

-7.44059

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.5487

eV/atom

Volume/atom

11.52

Å³

c/a Ratio

1.4087

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.9997

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.043390

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

3.2914

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.008%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0045

smaller = more stable mixing

VEC

4.700

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.915

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7627

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachkgh aaadxawf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043874

Reference Citation

The crystal structure and related material properties of CaLaFeNiO6 were obtained from the Materials Project database (MP-ID: mp-1043874, 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_CaLaFeNiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47442700
_cell_length_b   5.45876178
_cell_length_c   7.71170041
_cell_angle_alpha   89.83936874
_cell_angle_beta   89.99990084
_cell_angle_gamma   89.99750548
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaFeNiO6
_chemical_formula_sum   'Ca2 La2 Fe2 Ni2 O12'
_cell_volume   230.45240975
_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  0.54104400  0.50915000  0.24969500  1.0
  Ca  Ca1  1  0.95896600  0.00913400  0.74972400  1.0
  La  La2  1  0.02891500  0.99418000  0.25023300  1.0
  La  La3  1  0.47107800  0.49419600  0.75027200  1.0
  Fe  Fe4  1  0.50040300  0.99968800  0.00038800  1.0
  Fe  Fe5  1  0.99958500  0.49970600  0.50047400  1.0
  Ni  Ni6  1  0.49838200  0.99993200  0.49930800  1.0
  Ni  Ni7  1  0.00156800  0.49991900  0.99935200  1.0
  O  O8  1  0.01330200  0.57787900  0.74499300  1.0
  O  O9  1  0.22056400  0.20812400  0.95816700  1.0
  O  O10  1  0.20953000  0.22067400  0.54098200  1.0
  O  O11  1  0.29047900  0.72068000  0.04097400  1.0
  O  O12  1  0.27942700  0.70815900  0.45814700  1.0
  O  O13  1  0.48671000  0.07793300  0.24495100  1.0
  O  O14  1  0.51681900  0.93148000  0.75482300  1.0
  O  O15  1  0.72405300  0.28512900  0.53761800  1.0
  O  O16  1  0.71658000  0.27367000  0.96372500  1.0
  O  O17  1  0.78343100  0.77367800  0.46371800  1.0
  O  O18  1  0.77596300  0.78519600  0.03760000  1.0
  O  O19  1  0.98320400  0.43149300  0.25485000  1.0

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