Mg3Fe4(BiO4)6

High-Entropy Materials HEA

MP-ID: mp-1043056 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Mg3Fe4(BiO4)6

MP-ID

mp-1043056

Elements

Sites

Density

6.0747

g/cm³

Volume

528.71

Å³

Cell a

6.6019

Cell b

7.9993

Cell c

11.2769

α Angle

103.99

β Angle

97.90

γ Angle

109.57

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
8.32	10.6255	16.2	(0,0,1)
12.35	7.1697	11.8	(0,1,0)
12.59	7.0334	24.5	(0,1,-1)
14.67	6.0402	21.5	(1,0,0)
15.04	5.8905	3.9	(1,0,-1)
15.13	5.8552	9.9	(1,-1,0)
16.69	5.3127	37.0	(0,0,2)
16.92	5.2410	24.2	(0,1,1)
17.14	5.1725	13.2	(1,-1,1)
17.44	5.0850	10.9	(1,-1,-1)
17.44	5.0838	9.5	(0,1,-2)
18.55	4.7829	58.6	(1,0,1)
19.44	4.5669	83.2	(1,0,-2)
21.38	4.1568	10.1	(1,1,-1)
22.37	3.9746	17.4	(1,-1,2)
22.59	3.9357	11.1	(1,1,0)
22.83	3.8956	15.6	(1,-1,-2)
23.35	3.8096	16.8	(1,1,-2)
23.51	3.7841	3.3	(1,-2,0)
23.53	3.7811	68.8	(1,-2,1)
23.62	3.7668	18.4	(0,2,-1)
23.72	3.7510	45.6	(0,1,2)
24.84	3.5849	9.6	(0,2,0)
25.14	3.5418	13.3	(0,0,3)

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Energy Properties

Formation Energy/atom

-1.58930

eV/atom

Energy/atom

-6.47748

eV/atom

Energy above Hull

0.1140

eV/atom

Uncorrected Energy

-5.7880

eV/atom

Volume/atom

14.29

Å³

c/a Ratio

1.7081

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

19.9965

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.037820

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.649

Element Family

Metalloid-Nonmetal

Solute Fraction

0.351

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0200

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4801

J/mol·K

Ω Parameter

7.4924

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.830%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8013

smaller = more stable mixing

VEC

4.432

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.446

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7358

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachjbu aaaecfsn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043056

Reference Citation

The crystal structure and related material properties of Mg3Fe4(BiO4)6 were obtained from the Materials Project database (MP-ID: mp-1043056, 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…

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Raw CIF Data

# generated using pymatgen
data_Mg3Fe4(BiO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.60186400
_cell_length_b   7.99928582
_cell_length_c   11.27690625
_cell_angle_alpha   103.98846543
_cell_angle_beta   97.90294300
_cell_angle_gamma   109.57345967
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Fe4(BiO4)6
_chemical_formula_sum   'Mg3 Fe4 Bi6 O24'
_cell_volume   528.70646764
_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  0.50000000  0.00000000  0.50000000  1.0
  Mg  Mg1  1  0.48319300  0.52151700  0.79943000  1.0
  Mg  Mg2  1  0.51680700  0.47848300  0.20057000  1.0
  Fe  Fe3  1  0.22983600  0.63024200  0.58903600  1.0
  Fe  Fe4  1  0.77016400  0.36975800  0.41096400  1.0
  Fe  Fe5  1  0.97096100  0.78181500  0.98320200  1.0
  Fe  Fe6  1  0.02903900  0.21818500  0.01679800  1.0
  Bi  Bi7  1  0.86331900  0.33559200  0.73216900  1.0
  Bi  Bi8  1  0.13668100  0.66440800  0.26783100  1.0
  Bi  Bi9  1  0.86310800  0.81215000  0.68657400  1.0
  Bi  Bi10  1  0.39457600  0.08921000  0.89105700  1.0
  Bi  Bi11  1  0.13689200  0.18785000  0.31342600  1.0
  Bi  Bi12  1  0.60542400  0.91079000  0.10894300  1.0
  O  O13  1  0.78628200  0.02918400  0.63128500  1.0
  O  O14  1  0.21371800  0.97081600  0.36871500  1.0
  O  O15  1  0.53581800  0.27886700  0.79094300  1.0
  O  O16  1  0.46418200  0.72113300  0.20905700  1.0
  O  O17  1  0.66054200  0.27301500  0.54952700  1.0
  O  O18  1  0.33945800  0.72698500  0.45047300  1.0
  O  O19  1  0.91955500  0.62780600  0.53906600  1.0
  O  O20  1  0.08044500  0.37219400  0.46093400  1.0
  O  O21  1  0.35971100  0.28723800  0.03359900  1.0
  O  O22  1  0.64028900  0.71276200  0.96640100  1.0
  O  O23  1  0.82221400  0.51542000  0.28924500  1.0
  O  O24  1  0.17778600  0.48458000  0.71075500  1.0
  O  O25  1  0.52686200  0.67282900  0.67347300  1.0
  O  O26  1  0.98618400  0.01562500  0.11923300  1.0
  O  O27  1  0.01381600  0.98437500  0.88076700  1.0
  O  O28  1  0.76318300  0.10887800  0.29413400  1.0
  O  O29  1  0.23681700  0.89112200  0.70586600  1.0
  O  O30  1  0.96366300  0.64591100  0.09738100  1.0
  O  O31  1  0.03633700  0.35408900  0.90261900  1.0
  O  O32  1  0.84858400  0.61093200  0.80253700  1.0
  O  O33  1  0.15141600  0.38906800  0.19746300  1.0
  O  O34  1  0.70046500  0.11703800  0.00166000  1.0
  O  O35  1  0.29953500  0.88296200  0.99834000  1.0
  O  O36  1  0.47313800  0.32717100  0.32652700  1.0

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