MnSb2F12

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-796008 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

MnSb2F12

MP-ID

mp-796008

Elements

Sites

Density

3.6910

g/cm³

Volume

236.84

Å³

Cell a

5.3607

Cell b

5.6595

Cell c

9.2632

α Angle

106.22

β Angle

88.70

γ Angle

117.78

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
10.03	8.8233	10.1	(0,0,1)
18.26	4.8593	1.3	(0,1,-1)
18.60	4.7707	100.0	(0,1,0)
19.13	4.6402	2.3	(1,-1,0)
20.04	4.4303	24.4	(1,-1,1)
20.13	4.4116	31.1	(0,0,2)
20.24	4.3883	29.3	(1,0,-1)
22.51	3.9494	62.4	(1,0,1)
22.93	3.8792	12.1	(0,1,-2)
23.13	3.8453	22.6	(1,-1,-1)
23.74	3.7473	1.9	(0,1,1)
25.88	3.4427	5.5	(1,0,-2)
29.45	3.0326	3.0	(1,0,2)
30.24	2.9552	2.9	(1,-1,-2)
30.39	2.9411	2.4	(0,0,3)
30.48	2.9330	1.9	(0,1,-3)
31.52	2.8387	29.6	(1,1,-1)
31.53	2.8377	10.4	(0,1,2)
31.72	2.8210	14.3	(1,-2,1)
32.98	2.7157	2.2	(1,-2,0)
33.16	2.7014	11.1	(1,-1,3)
33.44	2.6793	4.6	(2,-1,0)
33.79	2.6527	4.1	(1,1,-2)
33.84	2.6490	6.4	(1,0,-3)

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Energy Properties

Formation Energy/atom

0.87499

eV/atom

Energy/atom

-1.81801

eV/atom

Energy above Hull

3.5985

eV/atom

Uncorrected Energy

-1.3372

eV/atom

Volume/atom

15.79

Å³

c/a Ratio

1.7280

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.8103

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.016090

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.800

Element Family

Metalloid-Nonmetal

Solute Fraction

0.200

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6277

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.2187

J/mol·K

Ω Parameter

7.1579

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.805%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8453

smaller = more stable mixing

VEC

5.133

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.193

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5714

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.482

Family

F-rich Multi-Component

Matrix Element

F · 0.800

Related Tasks

Related computation task IDs (2)

aaabthns aaabwdiw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-796008

Reference Citation

The crystal structure and related material properties of MnSb2F12 were obtained from the Materials Project database (MP-ID: mp-796008, 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_MnSb2F12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36069300
_cell_length_b   5.65944550
_cell_length_c   9.26316696
_cell_angle_alpha   106.21641452
_cell_angle_beta   88.69703373
_cell_angle_gamma   117.77676053
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnSb2F12
_chemical_formula_sum   'Mn1 Sb2 F12'
_cell_volume   236.83935856
_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  0.50000000  0.50000000  0.50000000  1.0
  Sb  Sb1  1  0.22577200  0.48617200  0.75911100  1.0
  Sb  Sb2  1  0.77422800  0.51382800  0.24088900  1.0
  F  F3  1  0.05126400  0.64888800  0.79277100  1.0
  F  F4  1  0.94873600  0.35111200  0.20722900  1.0
  F  F5  1  0.97854700  0.03557800  0.86020800  1.0
  F  F6  1  0.53994600  0.03356400  0.37284300  1.0
  F  F7  1  0.46005400  0.96643600  0.62715700  1.0
  F  F8  1  0.05174700  0.38706800  0.42618700  1.0
  F  F9  1  0.94825300  0.61293200  0.57381300  1.0
  F  F10  1  0.59886700  0.60191100  0.31754800  1.0
  F  F11  1  0.40113300  0.39808900  0.68245200  1.0
  F  F12  1  0.48235300  0.61990300  0.07769400  1.0
  F  F13  1  0.51764700  0.38009700  0.92230600  1.0
  F  F14  1  0.02145300  0.96442200  0.13979200  1.0

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