Mn6O5F7

高熵材料 HEA 传统材料 TRA

MP-ID: mp-849552 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mn6O5F7

MP-ID

mp-849552

Elements

Sites

Density

4.2468

g/cm³

Volume

424.34

Å³

Cell a

4.7306

Cell b

5.7621

Cell c

15.5736

α Angle

89.98

β Angle

89.88

γ Angle

88.40

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
16.41	5.4016	1.4	(0,1,-1)
18.77	4.7287	3.1	(1,0,0)
19.16	4.6314	1.1	(0,1,2)
19.17	4.6300	1.1	(0,1,-2)
24.01	3.7058	100.0	(1,1,0)
24.69	3.6059	93.6	(1,-1,0)
29.59	3.0188	91.5	(1,1,3)
29.64	3.0135	94.3	(1,1,-3)
30.16	2.9635	87.0	(1,-1,3)
30.20	2.9596	91.3	(1,-1,-3)
31.05	2.8799	10.8	(0,2,0)
34.56	2.5956	39.4	(0,0,6)
35.65	2.5187	34.2	(0,2,3)
35.66	2.5180	32.8	(0,2,-3)
36.53	2.4599	2.1	(1,2,1)
36.54	2.4589	1.8	(1,2,-1)
37.91	2.3732	2.6	(1,2,2)
38.06	2.3644	8.8	(2,0,0)
39.57	2.2774	21.5	(1,0,6)
39.65	2.2734	19.1	(1,0,-6)
40.13	2.2468	19.5	(1,2,3)
40.18	2.2444	17.1	(1,2,-3)
41.00	2.2013	22.0	(1,-2,3)
41.03	2.2000	18.1	(1,-2,-3)

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Energy Properties

Formation Energy/atom

-2.40669

eV/atom

Energy/atom

-7.57969

eV/atom

Energy above Hull

0.0831

eV/atom

Uncorrected Energy

-6.6532

eV/atom

Volume/atom

11.79

Å³

c/a Ratio

3.2921

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

50.0012

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.117830

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.389

Element Family

Metalloid-Nonmetal

Solute Fraction

0.611

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0893

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0565

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.068%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0619

smaller = more stable mixing

VEC

5.389

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9915

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.361

Family

F-rich Multi-Component

Matrix Element

F · 0.389

Related Tasks

Related computation task IDs (1)

aaadzlym

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849552

Reference Citation

The crystal structure and related material properties of Mn6O5F7 were obtained from the Materials Project database (MP-ID: mp-849552, 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_Mn6O5F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73055600
_cell_length_b   5.76206343
_cell_length_c   15.57362437
_cell_angle_alpha   89.97811937
_cell_angle_beta   89.87930208
_cell_angle_gamma   88.40467784
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn6O5F7
_chemical_formula_sum   'Mn12 O10 F14'
_cell_volume   424.33666875
_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  0.04824500  0.84753500  0.58625300  1.0
  Mn  Mn1  1  0.98889200  0.15232200  0.75521300  1.0
  Mn  Mn2  1  0.00993800  0.86155600  0.92095000  1.0
  Mn  Mn3  1  0.00764100  0.81261200  0.25334300  1.0
  Mn  Mn4  1  0.01814800  0.13226500  0.41827700  1.0
  Mn  Mn5  1  0.04957400  0.16198100  0.07996700  1.0
  Mn  Mn6  1  0.48577000  0.66455700  0.41606500  1.0
  Mn  Mn7  1  0.47647900  0.65186600  0.07951000  1.0
  Mn  Mn8  1  0.49632300  0.65034400  0.74766700  1.0
  Mn  Mn9  1  0.47662500  0.32985600  0.91079400  1.0
  Mn  Mn10  1  0.47687100  0.33966200  0.57657200  1.0
  Mn  Mn11  1  0.51051500  0.37627600  0.25036000  1.0
  O  O12  1  0.22225700  0.89092400  0.69563100  1.0
  O  O13  1  0.21418400  0.87899800  0.36315200  1.0
  O  O14  1  0.22594200  0.89908700  0.02525600  1.0
  O  O15  1  0.20156100  0.10211500  0.86164300  1.0
  O  O16  1  0.21902200  0.10439400  0.52722300  1.0
  O  O17  1  0.28765200  0.61921700  0.52519300  1.0
  O  O18  1  0.29050100  0.61068200  0.18729500  1.0
  O  O19  1  0.28426300  0.38505300  0.02047300  1.0
  O  O20  1  0.69947400  0.37031400  0.80593500  1.0
  O  O21  1  0.70110000  0.61826000  0.30927200  1.0
  F  F22  1  0.26430500  0.12684400  0.19966500  1.0
  F  F23  1  0.24904700  0.60319800  0.85936400  1.0
  F  F24  1  0.25095800  0.39542300  0.69117200  1.0
  F  F25  1  0.25208800  0.38427300  0.36026100  1.0
  F  F26  1  0.73053500  0.63767500  0.97276500  1.0
  F  F27  1  0.75452100  0.61525900  0.63607700  1.0
  F  F28  1  0.73710300  0.37460500  0.46542500  1.0
  F  F29  1  0.77460800  0.39086600  0.13395700  1.0
  F  F30  1  0.75400800  0.86686700  0.81669400  1.0
  F  F31  1  0.77419800  0.87079800  0.48435600  1.0
  F  F32  1  0.76087600  0.11809700  0.64243100  1.0
  F  F33  1  0.75160800  0.13086500  0.97595200  1.0
  F  F34  1  0.78649700  0.89670700  0.13859800  1.0
  F  F35  1  0.76867400  0.12864900  0.30724200  1.0

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