Mg6FeBiO8

High-Entropy Materials HEA

MP-ID: mp-1032234 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

Mg6FeBiO8

MP-ID

mp-1032234

Elements

Sites

Density

4.9375

g/cm³

Volume

181.15

Å³

Cell a

9.0498

Cell b

4.4741

Cell c

4.4741

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
9.77	9.0498	70.4	(1,0,0)
19.62	4.5249	48.7	(2,0,0)
19.84	4.4741	90.5	(0,1,0)
22.16	4.0107	63.2	(1,1,0)
28.05	3.1815	79.9	(2,1,0)
28.21	3.1637	39.3	(0,1,1)
29.61	3.0166	14.7	(3,0,0)
29.92	2.9864	38.1	(1,1,1)
34.59	2.5928	80.9	(2,1,1)
35.90	2.5012	21.0	(3,1,0)
39.84	2.2624	48.3	(4,0,0)
40.32	2.2371	100.0	(0,2,0)
41.36	2.1832	7.4	(3,1,1)
41.59	2.1717	10.8	(1,2,0)
44.89	2.0190	22.8	(4,1,0)
45.22	2.0054	23.4	(2,2,0)
45.32	2.0009	22.3	(0,2,1)
46.48	1.9537	20.1	(1,2,1)
49.53	1.8403	20.1	(4,1,1)
49.83	1.8300	33.9	(2,2,1)
50.81	1.7969	13.8	(3,2,0)
54.71	1.6779	6.1	(5,1,0)
55.08	1.6674	13.2	(3,2,1)
57.98	1.5907	58.8	(4,2,0)

Get direct link

Energy Properties

Formation Energy/atom

-2.29037

eV/atom

Energy/atom

-6.14828

eV/atom

Energy above Hull

0.3446

eV/atom

Uncorrected Energy

-5.6638

eV/atom

Volume/atom

11.32

Å³

c/a Ratio

0.4944

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.2115

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.017730

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0610

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8208

J/mol·K

Ω Parameter

4.3836

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.988%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0065

smaller = more stable mixing

VEC

3.563

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.048

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7653

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgszi aaacgtcr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1032234

Reference Citation

The crystal structure and related material properties of Mg6FeBiO8 were obtained from the Materials Project database (MP-ID: mp-1032234, 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_Mg6FeBiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.04977260
_cell_length_b   4.47409585
_cell_length_c   4.47409585
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6FeBiO8
_chemical_formula_sum   'Mg6 Fe1 Bi1 O8'
_cell_volume   181.15412777
_cell_formula_units_Z   1
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
  Mg  Mg0  1  0.00000000  0.50000000  0.50000000  1.0
  Mg  Mg1  1  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg2  1  0.22592858  -0.00000000  0.50000000  1.0
  Mg  Mg3  1  0.77407142  0.00000000  0.50000000  1.0
  Mg  Mg4  1  0.22592858  0.50000000  0.00000000  1.0
  Mg  Mg5  1  0.77407142  0.50000000  -0.00000000  1.0
  Fe  Fe6  1  0.00000000  -0.00000000  -0.00000000  1.0
  Bi  Bi7  1  0.50000000  -0.00000000  -0.00000000  1.0
  O  O8  1  0.24361663  -0.00000000  -0.00000000  1.0
  O  O9  1  0.75638337  0.00000000  0.00000000  1.0
  O  O10  1  0.24911548  0.50000000  0.50000000  1.0
  O  O11  1  0.75088452  0.50000000  0.50000000  1.0
  O  O12  1  0.00000000  -0.00000000  0.50000000  1.0
  O  O13  1  0.50000000  -0.00000000  0.50000000  1.0
  O  O14  1  0.00000000  0.50000000  -0.00000000  1.0
  O  O15  1  0.50000000  0.50000000  -0.00000000  1.0

Get direct link