CaLaFeBiO6

High-Entropy Materials HEA

MP-ID: mp-1043887 · Space group: Pc (#7)

Materials Project API

Basic Information

Formula

CaLaFeBiO6

MP-ID

mp-1043887

Elements

Sites

Density

6.7011

g/cm³

Volume

267.53

Å³

Cell a

5.8519

Cell b

5.6342

Cell c

8.1146

α Angle

89.38

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
15.14	5.8519	2.1	(1,0,0)
18.70	4.7463	53.2	(1,0,-1)
18.70	4.7463	53.2	(1,0,1)
19.08	4.6514	44.1	(0,1,1)
19.28	4.6044	63.6	(0,1,-1)
21.90	4.0586	19.7	(1,-1,0)
21.90	4.0586	19.7	(1,1,0)
21.91	4.0571	15.4	(0,0,2)
24.45	3.6413	4.0	(1,-1,-1)
24.45	3.6413	4.0	(1,1,1)
24.60	3.6186	4.0	(1,1,-1)
24.60	3.6186	4.0	(1,-1,1)
30.55	2.9259	91.8	(2,0,0)
31.05	2.8806	100.0	(1,-1,-2)
31.05	2.8806	100.0	(1,1,2)
31.30	2.8582	98.5	(1,1,-2)
31.30	2.8582	98.5	(1,-1,2)
31.77	2.8170	90.3	(0,2,0)
32.53	2.7525	3.8	(2,0,-1)
32.53	2.7525	3.8	(2,0,1)
34.54	2.5966	2.2	(2,-1,0)
34.54	2.5966	2.1	(2,1,0)
36.27	2.4767	14.7	(2,-1,-1)
36.27	2.4767	14.7	(2,1,1)

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Energy Properties

Formation Energy/atom

-2.50123

eV/atom

Energy/atom

-7.40017

eV/atom

Energy above Hull

0.0574

eV/atom

Uncorrected Energy

-16.9085

eV/atom

Volume/atom

13.38

Å³

c/a Ratio

1.3867

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.1230

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.030360

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

2.3113

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.638%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9969

smaller = more stable mixing

VEC

4.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.204

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7627

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachkgo aaagjcah

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043887

Reference Citation

The crystal structure and related material properties of CaLaFeBiO6 were obtained from the Materials Project database (MP-ID: mp-1043887, 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_CaLaFeBiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85188255
_cell_length_b   5.63422990
_cell_length_c   8.11457217
_cell_angle_alpha   89.37889341
_cell_angle_beta   90.00042517
_cell_angle_gamma   90.00003355
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaFeBiO6
_chemical_formula_sum   'Ca2 La2 Fe2 Bi2 O12'
_cell_volume   267.52863501
_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  0.55746133  0.51812239  0.24975138  1.0
  Ca  Ca1  1  0.94253480  0.01812531  0.74975125  1.0
  La  La2  1  0.05345652  0.98537196  0.24962786  1.0
  La  La3  1  0.44655455  0.48538003  0.74961742  1.0
  Fe  Fe4  1  0.50118766  0.99859868  0.00086920  1.0
  Fe  Fe5  1  0.99881171  0.49859960  0.50087149  1.0
  Bi  Bi6  1  0.50272002  -0.00012272  0.49860402  1.0
  Bi  Bi7  1  0.99727836  0.49989380  0.99860231  1.0
  O  O8  1  0.03909582  0.61105472  0.73464970  1.0
  O  O9  1  0.21269459  0.18199586  0.94093832  1.0
  O  O10  1  0.18715848  0.21267384  0.55410575  1.0
  O  O11  1  0.31284490  0.71267531  0.05410206  1.0
  O  O12  1  0.28730268  0.68198548  0.44094353  1.0
  O  O13  1  0.46090477  0.11104956  0.23465979  1.0
  O  O14  1  0.54422588  0.89520015  0.76489631  1.0
  O  O15  1  0.71718027  0.31322385  0.56080526  1.0
  O  O16  1  0.68913537  0.28386379  0.94575957  1.0
  O  O17  1  0.81085692  0.78387023  0.44575546  1.0
  O  O18  1  0.78282234  0.81323392  0.06079674  1.0
  O  O19  1  0.95577202  0.39520225  0.26489256  1.0

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