Mn3(OF2)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-850932 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mn3(OF2)2

MP-ID

mp-850932

Elements

Sites

Density

4.1391

g/cm³

Volume

218.89

Å³

Cell a

5.7346

Cell b

5.8011

Cell c

7.2876

α Angle

74.32

β Angle

73.88

γ Angle

73.99

Space Group

Point Group

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
20.17	4.4027	1.2	(1,1,1)
25.67	3.4705	100.0	(1,-1,0)
27.11	3.2889	87.9	(1,1,2)
31.82	2.8119	1.0	(1,2,1)
33.47	2.6771	26.3	(1,2,0)
33.71	2.6586	26.2	(0,1,-2)
33.82	2.6506	23.9	(2,1,0)
34.00	2.6371	23.7	(1,0,-2)
37.63	2.3906	6.7	(0,2,2)
37.74	2.3839	6.3	(2,0,2)
37.74	2.3837	1.0	(1,1,3)
38.00	2.3677	10.3	(0,2,-1)
38.57	2.3344	8.9	(2,0,-1)
39.13	2.3023	9.5	(2,2,1)
39.49	2.2818	9.1	(0,0,3)
40.20	2.2430	1.2	(1,-2,0)
40.50	2.2274	1.4	(2,-1,0)
41.33	2.1845	3.3	(1,-2,-1)
41.41	2.1807	3.8	(2,-1,1)
43.24	2.0924	3.4	(1,2,3)
43.31	2.0891	3.1	(2,1,3)
46.93	1.9362	1.7	(2,2,3)
50.20	1.8174	16.2	(0,3,0)
50.42	1.8101	16.3	(1,-2,2)

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Energy Properties

Formation Energy/atom

-2.51540

eV/atom

Energy/atom

-7.51988

eV/atom

Energy above Hull

0.0698

eV/atom

Uncorrected Energy

-6.6059

eV/atom

Volume/atom

12.16

Å³

c/a Ratio

1.2708

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

26.0036

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.118800

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0609

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8200

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.858%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0808

smaller = more stable mixing

VEC

5.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9656

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaabzmki aaadrvig aaadxrjc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850932

Reference Citation

The crystal structure and related material properties of Mn3(OF2)2 were obtained from the Materials Project database (MP-ID: mp-850932, 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

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Raw CIF Data

# generated using pymatgen
data_Mn3(OF2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73463900
_cell_length_b   5.80105973
_cell_length_c   7.28754729
_cell_angle_alpha   74.32384996
_cell_angle_beta   73.87790973
_cell_angle_gamma   73.98941426
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3(OF2)2
_chemical_formula_sum   'Mn6 O4 F8'
_cell_volume   218.89025732
_cell_formula_units_Z   2
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  0.29777400  0.33113000  0.16239900  1.0
  Mn  Mn1  1  0.68681600  0.64110000  0.32881200  1.0
  Mn  Mn2  1  0.34683200  0.35200800  0.68378400  1.0
  Mn  Mn3  1  0.67419400  0.66681700  0.83397600  1.0
  Mn  Mn4  1  0.00453000  0.01976900  0.49384900  1.0
  Mn  Mn5  1  0.98949600  0.00079100  0.99924800  1.0
  O  O6  1  0.77683800  0.75895600  0.03498300  1.0
  O  O7  1  0.21012800  0.23642800  0.96660400  1.0
  O  O8  1  0.58438800  0.56334900  0.63051900  1.0
  O  O9  1  0.97159600  0.35201600  0.32921500  1.0
  F  F10  1  0.38235800  0.94269200  0.33556800  1.0
  F  F11  1  0.03137600  0.66365400  0.65925900  1.0
  F  F12  1  0.10749900  0.12190000  0.69876800  1.0
  F  F13  1  0.41532900  0.41625100  0.37256400  1.0
  F  F14  1  0.90867300  0.89791400  0.29651200  1.0
  F  F15  1  0.63869300  0.02956900  0.66871100  1.0
  F  F16  1  0.31036800  0.70307700  0.99429300  1.0
  F  F17  1  0.66311300  0.30258000  0.01093700  1.0

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