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Mg3Fe3O8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-753591 · Space group: R-3m (#166)

Basic Information

Formula
Mg3Fe3O8
MP-ID
mp-753591
Elements
3
Sites
14
Density
4.0073
g/cm³
Volume
152.68
ų
Cell a
6.0092
Å
Cell b
6.0092
Å
Cell c
6.0092
Å
α Angle
59.78
°
β Angle
59.78
°
γ Angle
59.78
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
18.05 4.9146 17.2 (1,1,1)
18.13 4.8930 2.5 (1,0,0)
20.94 4.2421 3.6 (1,1,0)
29.73 3.0046 18.5 (2,1,1)
29.84 2.9947 61.7 (1,0,-1)
35.00 2.5635 13.0 (2,2,1)
35.00 2.5635 26.0 (2,1,2)
35.09 2.5573 100.0 (2,1,0)
35.13 2.5542 5.4 (1,1,-1)
35.13 2.5542 10.7 (1,-1,1)
42.63 2.1210 19.9 (2,2,0)
46.54 1.9515 1.2 (3,2,2)
46.64 1.9474 1.5 (3,1,1)
47.89 1.8996 5.3 (3,2,1)
52.71 1.7366 9.7 (3,3,2)
52.90 1.7309 2.3 (3,1,0)
52.90 1.7309 4.6 (3,0,1)
52.96 1.7290 10.7 (2,-1,-1)
56.27 1.6350 6.1 (3,3,1)
56.36 1.6326 7.7 (3,2,0)
56.36 1.6326 15.4 (3,0,2)
56.42 1.6310 23.6 (2,2,-1)
61.75 1.5023 36.5 (4,2,2)
61.98 1.4973 37.5 (2,0,-2)
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Energy Properties

Formation Energy/atom
-2.17980
eV/atom
Energy/atom
-7.17160
eV/atom
Energy above Hull
0.0439
eV/atom
Uncorrected Energy
-6.2956
eV/atom
Volume/atom
10.91
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
14.0004
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.091700
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9800
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.1475
J/mol·K
Ω Parameter
6.8442
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
44.527%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9409
smaller = more stable mixing
VEC
4.429
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.735
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8920
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.485
Family
O-rich Multi-Component
Matrix Element
O · 0.571

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-753591
Reference Citation

The crystal structure and related material properties of Mg3Fe3O8 were obtained from the Materials Project database (MP-ID: mp-753591, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Mg3Fe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.00920947
_cell_length_b   6.00920947
_cell_length_c   6.00920916
_cell_angle_alpha   59.78114949
_cell_angle_beta   59.78114949
_cell_angle_gamma   59.78114383
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Fe3O8
_chemical_formula_sum   'Mg3 Fe3 O8'
_cell_volume   152.67704407
_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  0.00000000  0.50000000  1.0
  Mg  Mg1  1  0.00000000  0.50000000  0.00000000  1.0
  Mg  Mg2  1  0.50000000  0.00000000  0.00000000  1.0
  Fe  Fe3  1  0.36818200  0.36818200  0.36818200  1.0
  Fe  Fe4  1  0.63181800  0.63181800  0.63181800  1.0
  Fe  Fe5  1  0.00000000  0.00000000  0.00000000  1.0
  O  O6  1  0.23323700  0.76213000  0.76213000  1.0
  O  O7  1  0.75775600  0.75775600  0.75775600  1.0
  O  O8  1  0.76213000  0.76213000  0.23323700  1.0
  O  O9  1  0.76213000  0.23323700  0.76213000  1.0
  O  O10  1  0.23787000  0.23787000  0.76676300  1.0
  O  O11  1  0.23787000  0.76676300  0.23787000  1.0
  O  O12  1  0.76676300  0.23787000  0.23787000  1.0
  O  O13  1  0.24224400  0.24224400  0.24224400  1.0
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