LaZnFeBiO6

High-Entropy Materials HEA

MP-ID: mp-1044058 · Space group: Pc (#7)

Materials Project API

Basic Information

Formula

LaZnFeBiO6

MP-ID

mp-1044058

Elements

Sites

Density

6.7707

g/cm³

Volume

277.21

Å³

Cell a

6.2223

Cell b

5.5627

Cell c

9.6822

α Angle

55.81

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
14.23	6.2223	5.0	(1,0,0)
18.05	4.9136	40.7	(1,0,1)
19.29	4.6013	29.2	(0,1,0)
19.57	4.5362	23.5	(0,1,2)
21.43	4.1468	15.7	(1,1,1)
22.20	4.0044	4.0	(0,0,2)
24.05	3.6996	3.8	(1,1,0)
24.28	3.6655	3.9	(1,1,2)
26.47	3.3674	39.5	(1,0,2)
28.69	3.1111	30.5	(2,0,0)
30.83	2.9000	8.8	(2,0,1)
30.87	2.8970	100.0	(1,1,-1)
31.23	2.8644	95.9	(1,1,3)
32.19	2.7810	54.4	(0,2,2)
32.99	2.7152	58.3	(2,1,1)
34.81	2.5773	4.8	(2,1,0)
34.97	2.5657	11.3	(2,1,2)
36.58	2.4568	3.1	(2,0,2)
36.63	2.4533	13.9	(1,0,3)
36.99	2.4300	4.1	(1,2,1)
37.13	2.4211	8.0	(0,1,-2)
37.30	2.4106	16.6	(1,2,3)
37.59	2.3926	1.1	(0,1,4)
39.96	2.2564	2.2	(1,1,-2)

Get direct link

Energy Properties

Formation Energy/atom

-2.11620

eV/atom

Energy/atom

-6.94056

eV/atom

Energy above Hull

0.1064

eV/atom

Uncorrected Energy

-6.3028

eV/atom

Volume/atom

13.86

Å³

c/a Ratio

1.5561

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.1510

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.029400

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

2.0264

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

50.240%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9034

smaller = more stable mixing

VEC

5.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.302

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7627

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachknh aaaefvsj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1044058

Reference Citation

The crystal structure and related material properties of LaZnFeBiO6 were obtained from the Materials Project database (MP-ID: mp-1044058, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_LaZnFeBiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22224700
_cell_length_b   5.56269600
_cell_length_c   9.68223606
_cell_angle_alpha   55.80893553
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZnFeBiO6
_chemical_formula_sum   'La2 Zn2 Fe2 Bi2 O12'
_cell_volume   277.20565298
_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
  La  La0  1  0.16709200  0.72211300  0.24985700  1.0
  La  La1  1  0.83290800  0.72211300  0.74985700  1.0
  Zn  Zn2  1  0.87095400  0.24017000  0.23631500  1.0
  Zn  Zn3  1  0.12904600  0.24017000  0.73631500  1.0
  Fe  Fe4  1  0.72689800  0.98042100  0.00660100  1.0
  Fe  Fe5  1  0.27310200  0.98042100  0.50660100  1.0
  Bi  Bi6  1  0.69473200  0.49749600  0.49230400  1.0
  Bi  Bi7  1  0.30526800  0.49749600  0.99230400  1.0
  O  O8  1  0.20733000  0.89889700  0.73699000  1.0
  O  O9  1  0.07359000  0.24591400  0.93813100  1.0
  O  O10  1  0.06065700  0.65212300  0.55705100  1.0
  O  O11  1  0.93934300  0.65212300  0.05705100  1.0
  O  O12  1  0.92641000  0.24591400  0.43813100  1.0
  O  O13  1  0.79267000  0.89889700  0.23699000  1.0
  O  O14  1  0.76843000  0.14062600  0.76186100  1.0
  O  O15  1  0.53926900  0.76937400  0.56582100  1.0
  O  O16  1  0.60667200  0.35286500  0.95506800  1.0
  O  O17  1  0.39332800  0.35286500  0.45506800  1.0
  O  O18  1  0.46073100  0.76937400  0.06582100  1.0
  O  O19  1  0.23157000  0.14062600  0.26186100  1.0

Get direct link