Fe(SbO2)2

High-Entropy Materials HEA Traditional Materials TRA

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

Materials Project API

Basic Information

Formula

Fe(SbO2)2

MP-ID

mp-655085

Elements

Sites

Density

6.2606

g/cm³

Volume

385.51

Å³

Cell a

5.8389

Cell b

8.1256

Cell c

8.1256

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

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
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)

Get direct link

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

Å³

c/a Ratio

1.3916

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

17.7162

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.045960

μB/Å³

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

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.411

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (1)

aaaeavcl

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

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_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

Get direct link