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Fe(SbO2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-655085 · Space group: P4_2/m (#84)

Basic Information

Formula
Fe(SbO2)2
MP-ID
mp-655085
Elements
3
Sites
28
Density
6.2606
g/cm³
Volume
385.51
ų
Cell a
5.8389
Å
Cell b
8.1256
Å
Cell c
8.1256
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_2/m
Point Group
4/m
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
21.88 4.0628 2.0 (0,2,0)
28.94 3.0852 100.0 (1,2,1)
30.62 2.9194 10.8 (2,0,0)
31.13 2.8728 5.2 (0,2,2)
34.46 2.6027 14.9 (2,1,1)
34.92 2.5695 24.1 (0,3,1)
37.95 2.3708 10.2 (2,2,0)
39.60 2.2759 1.7 (2,2,1)
40.01 2.2536 1.1 (0,3,2)
43.02 2.1025 4.0 (1,3,2)
44.61 2.0314 5.9 (0,4,0)
47.12 1.9288 5.4 (2,3,1)
47.47 1.9152 2.8 (0,3,3)
48.77 1.8672 11.7 (1,4,1)
50.21 1.8169 5.6 (0,4,2)
53.40 1.7157 17.5 (3,2,1)
55.08 1.6675 14.4 (2,4,0)
57.56 1.6014 17.8 (2,3,3)
59.00 1.5656 3.1 (1,5,0)
63.12 1.4730 1.7 (3,3,2)
63.70 1.4609 12.5 (1,5,2)
63.76 1.4597 4.4 (4,0,0)
64.92 1.4364 3.1 (0,4,4)
66.89 1.3987 2.1 (2,5,1)
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Energy Properties

Formation Energy/atom
-1.52151
eV/atom
Energy/atom
-6.73863
eV/atom
Energy above Hull
0.1863
eV/atom
Uncorrected Energy
-6.0238
eV/atom
Volume/atom
13.77
ų
c/a Ratio
1.3916

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
17.7162
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.045960
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
0.9557
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9457
J/mol·K
Ω Parameter
2.6682
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
42.010%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7273
smaller = more stable mixing
VEC
4.857
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.633
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.411
Family
O-rich Multi-Component
Matrix Element
O · 0.571

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-655085
Reference Citation

The crystal structure and related material properties of Fe(SbO2)2 were obtained from the Materials Project database (MP-ID: mp-655085, 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_Fe(SbO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83887200
_cell_length_b   8.12554600
_cell_length_c   8.12554600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe(SbO2)2
_chemical_formula_sum   'Fe4 Sb8 O16'
_cell_volume   385.50859151
_cell_formula_units_Z   4
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
  Fe  Fe0  1  0.73020600  0.00000000  0.50000000  1.0
  Fe  Fe1  1  0.76979400  0.50000000  0.00000000  1.0
  Fe  Fe2  1  0.26979400  0.00000000  0.50000000  1.0
  Fe  Fe3  1  0.23020600  0.50000000  0.00000000  1.0
  Sb  Sb4  1  0.00000000  0.65824200  0.34934200  1.0
  Sb  Sb5  1  0.00000000  0.13775200  0.16427400  1.0
  Sb  Sb6  1  0.50000000  0.16427400  0.86224800  1.0
  Sb  Sb7  1  0.00000000  0.86224800  0.83572600  1.0
  Sb  Sb8  1  0.50000000  0.34934200  0.34175800  1.0
  Sb  Sb9  1  0.50000000  0.65065800  0.65824200  1.0
  Sb  Sb10  1  0.00000000  0.34175800  0.65065800  1.0
  Sb  Sb11  1  0.50000000  0.83572600  0.13775200  1.0
  O  O12  1  0.50000000  0.36962200  0.09172600  1.0
  O  O13  1  0.00000000  0.60742800  0.85965500  1.0
  O  O14  1  0.00000000  0.90827400  0.36962200  1.0
  O  O15  1  0.74092800  0.83287100  0.66830300  1.0
  O  O16  1  0.25907200  0.83287100  0.66830300  1.0
  O  O17  1  0.00000000  0.39257200  0.14034500  1.0
  O  O18  1  0.50000000  0.85965500  0.39257200  1.0
  O  O19  1  0.25907200  0.16712900  0.33169700  1.0
  O  O20  1  0.74092800  0.16712900  0.33169700  1.0
  O  O21  1  0.24092800  0.33169700  0.83287100  1.0
  O  O22  1  0.50000000  0.63037800  0.90827400  1.0
  O  O23  1  0.24092800  0.66830300  0.16712900  1.0
  O  O24  1  0.75907200  0.33169700  0.83287100  1.0
  O  O25  1  0.50000000  0.14034500  0.60742800  1.0
  O  O26  1  0.00000000  0.09172600  0.63037800  1.0
  O  O27  1  0.75907200  0.66830300  0.16712900  1.0
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