Mn3Fe3(SbO8)2

High-Entropy Materials HEA

MP-ID: mp-775891 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Mn3Fe3(SbO8)2

MP-ID

mp-775891

Elements

Sites

Density

4.8742

g/cm³

Volume

283.40

Å³

Cell a

5.9501

Cell b

5.9501

Cell c

9.2894

α Angle

88.83

β Angle

88.83

γ Angle

59.54

Space Group

Point Group

Crystal System

Monoclinic

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
17.17	5.1635	5.3	(1,1,-2,0)
17.29	5.1283	10.3	(1,0,-1,0)
19.11	4.6434	34.4	(0,0,0,2)
19.47	4.5588	49.7	(1,1,-2,1)
19.68	4.5117	100.0	(1,0,-1,1)
19.87	4.4684	48.5	(1,1,-2,-1)
19.87	4.4672	97.4	(1,0,-1,-1)
25.49	3.4939	19.4	(1,1,-2,2)
25.73	3.4623	34.2	(1,0,-1,2)
26.04	3.4222	29.0	(1,0,-1,-2)
26.11	3.4129	14.5	(1,1,-2,-2)
30.04	2.9743	10.7	(2,1,-3,0)
30.25	2.9541	5.3	(1,-1,0,0)
33.40	2.6831	17.0	(1,1,-2,3)
33.64	2.6641	31.8	(1,0,-1,3)
34.00	2.6366	32.4	(1,0,-1,-3)
34.12	2.6279	15.3	(1,1,-2,-3)
34.75	2.5818	11.4	(2,2,-4,0)
34.99	2.5641	23.5	(2,0,-2,0)
35.51	2.5281	43.8	(2,1,-3,2)
35.88	2.5027	17.3	(2,2,-4,1)
36.03	2.4925	43.5	(1,-1,0,2)
36.20	2.4817	45.6	(2,1,-3,-2)
36.23	2.4791	30.9	(2,0,-2,1)

Get direct link

Energy Properties

Formation Energy/atom

-1.68217

eV/atom

Energy/atom

-7.52890

eV/atom

Energy above Hull

0.0963

eV/atom

Uncorrected Energy

-6.5804

eV/atom

Volume/atom

11.81

Å³

c/a Ratio

1.5612

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

22.9996

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.081160

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9972

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2911

J/mol·K

Ω Parameter

22.9728

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.435%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7908

smaller = more stable mixing

VEC

4.958

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.191

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7194

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabukcg aaaefvbh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775891

Reference Citation

The crystal structure and related material properties of Mn3Fe3(SbO8)2 were obtained from the Materials Project database (MP-ID: mp-775891, 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_Mn3Fe3(SbO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95011500
_cell_length_b   5.95011500
_cell_length_c   9.28943273
_cell_angle_alpha   88.82696840
_cell_angle_beta   88.82696840
_cell_angle_gamma   59.53506762
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3Fe3(SbO8)2
_chemical_formula_sum   'Mn3 Fe3 Sb2 O16'
_cell_volume   283.39746093
_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
  Mn  Mn0  1  0.82952000  0.82952000  0.21341400  1.0
  Mn  Mn1  1  0.66230700  0.16655400  0.71187700  1.0
  Mn  Mn2  1  0.16655400  0.66230700  0.71187700  1.0
  Fe  Fe3  1  0.82949300  0.33224400  0.20944700  1.0
  Fe  Fe4  1  0.33224400  0.82949300  0.20944700  1.0
  Fe  Fe5  1  0.16561500  0.16561500  0.70941700  1.0
  Sb  Sb6  1  0.66678300  0.66678300  0.48983800  1.0
  Sb  Sb7  1  0.33231900  0.33231900  0.99050500  1.0
  O  O8  1  0.83093100  0.33322900  0.60094400  1.0
  O  O9  1  0.52141800  0.52141800  0.34369100  1.0
  O  O10  1  0.67277700  0.67277700  0.10691800  1.0
  O  O11  1  0.99296500  0.99296500  0.30701000  1.0
  O  O12  1  0.99270400  0.99270400  0.80773100  1.0
  O  O13  1  0.33322900  0.83093100  0.60094400  1.0
  O  O14  1  0.96311800  0.52933800  0.34053800  1.0
  O  O15  1  0.52933800  0.96311800  0.34053800  1.0
  O  O16  1  0.16529600  0.16529600  0.09784700  1.0
  O  O17  1  0.83420700  0.83420700  0.60393900  1.0
  O  O18  1  0.48993700  0.04124100  0.83950100  1.0
  O  O19  1  0.04124100  0.48993700  0.83950100  1.0
  O  O20  1  0.34048400  0.34048400  0.60788900  1.0
  O  O21  1  0.66278500  0.16433900  0.10020900  1.0
  O  O22  1  0.48031000  0.48031000  0.83269500  1.0
  O  O23  1  0.16433900  0.66278500  0.10020900  1.0

Get direct link