Mn3O5F

高熵材料 HEA 传统材料 TRA

MP-ID: mp-849466 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mn3O5F

MP-ID

mp-849466

Elements

Sites

Density

4.6811

g/cm³

Volume

187.16

Å³

Cell a

5.4491

Cell b

5.4623

Cell c

7.1095

α Angle

72.60

β Angle

72.61

γ Angle

72.18

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
27.73	3.2175	100.0	(1,1,2)
27.76	3.2136	99.5	(1,-1,0)
35.69	2.5155	27.3	(0,1,-2)
35.69	2.5154	26.1	(1,2,0)
35.72	2.5139	26.8	(1,0,-2)
35.76	2.5111	25.9	(2,1,0)
39.60	2.2757	9.1	(0,2,2)
39.67	2.2717	8.9	(2,0,2)
40.99	2.2017	8.0	(0,0,3)
41.00	2.2015	8.0	(0,2,-1)
41.03	2.1998	8.1	(2,2,1)
41.07	2.1975	8.0	(2,0,-1)
44.51	2.0357	2.9	(1,2,3)
44.55	2.0338	3.0	(1,-2,-1)
44.55	2.0336	2.9	(2,1,3)
44.60	2.0316	2.5	(2,-1,1)
54.36	1.6877	14.9	(0,1,4)
54.37	1.6875	14.5	(0,3,0)
54.37	1.6874	15.0	(1,0,4)
54.37	1.6873	14.4	(2,3,2)
54.39	1.6867	14.9	(1,-2,2)
54.45	1.6852	14.6	(2,-1,-2)
54.45	1.6852	14.2	(3,2,2)
54.50	1.6836	14.2	(3,0,0)

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Energy Properties

Formation Energy/atom

-1.94337

eV/atom

Energy/atom

-7.95898

eV/atom

Energy above Hull

0.0698

eV/atom

Uncorrected Energy

-6.9700

eV/atom

Volume/atom

10.40

Å³

c/a Ratio

1.3047

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.106860

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.556

Element Family

Metalloid-Nonmetal

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

HEA

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.029%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9477

smaller = more stable mixing

VEC

5.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

TRA

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.496

Family

O-rich Multi-Component

Matrix Element

O · 0.556

Related Tasks

Related computation task IDs (2)

aaabznse aaaeacxc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849466

Reference Citation

The crystal structure and related material properties of Mn3O5F were obtained from the Materials Project database (MP-ID: mp-849466, 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_Mn3O5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44909500
_cell_length_b   5.46224984
_cell_length_c   7.10944602
_cell_angle_alpha   72.60025969
_cell_angle_beta   72.61389556
_cell_angle_gamma   72.17775714
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3O5F
_chemical_formula_sum   'Mn6 O10 F2'
_cell_volume   187.16363959
_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  0.65257700  0.66732600  0.84256300  1.0
  Mn  Mn1  1  0.35953500  0.31563900  0.66807400  1.0
  Mn  Mn2  1  0.65106800  0.65846300  0.33311800  1.0
  Mn  Mn3  1  0.33168200  0.33151100  0.16193700  1.0
  Mn  Mn4  1  0.00771600  0.02263400  0.50208600  1.0
  Mn  Mn5  1  0.99815000  0.00548400  0.99148000  1.0
  O  O6  1  0.35696300  0.97535400  0.33145800  1.0
  O  O7  1  0.56695500  0.56237600  0.62926200  1.0
  O  O8  1  0.23316900  0.23458800  0.95751600  1.0
  O  O9  1  0.11186700  0.10848000  0.70000900  1.0
  O  O10  1  0.76469400  0.76565400  0.03928800  1.0
  O  O11  1  0.42793000  0.43303300  0.37389000  1.0
  O  O12  1  0.96947000  0.36614400  0.32817100  1.0
  O  O13  1  0.64863200  0.02329800  0.66517600  1.0
  O  O14  1  0.30122500  0.69411500  0.00302000  1.0
  O  O15  1  0.69041900  0.30774700  0.00140700  1.0
  F  F16  1  0.03539100  0.63514200  0.66691300  1.0
  F  F17  1  0.89255600  0.89301300  0.30463400  1.0

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