Mn8O13F3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-849449 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mn8O13F3

MP-ID

mp-849449

Elements

Sites

Density

4.6942

g/cm³

Volume

249.21

Å³

Cell a

6.7083

Cell b

5.5454

Cell c

6.7389

α Angle

88.45

β Angle

95.82

γ Angle

88.59

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
25.00	3.5625	100.0	(1,1,1)
25.97	3.4308	83.1	(1,-1,1)
30.77	2.9057	79.5	(0,1,2)
30.91	2.8930	70.7	(2,1,0)
31.61	2.8302	76.1	(0,1,-2)
31.69	2.8238	77.3	(2,-1,0)
32.31	2.7707	4.3	(0,2,0)
36.00	2.4948	33.8	(2,0,-2)
37.09	2.4239	35.8	(1,-2,-1)
37.14	2.4206	35.7	(1,2,-1)
40.04	2.2517	10.7	(2,0,2)
41.29	2.1865	12.5	(1,0,-3)
41.46	2.1781	12.9	(3,0,-1)
41.68	2.1671	13.0	(0,2,2)
41.81	2.1606	15.7	(2,2,0)
42.97	2.1047	13.0	(0,2,-2)
43.01	2.1031	14.2	(2,-2,0)
44.23	2.0480	16.4	(1,-1,-3)
44.43	2.0391	18.4	(3,1,-1)
44.87	2.0201	11.8	(1,1,-3)
44.98	2.0154	10.4	(3,-1,-1)
49.10	1.8555	4.3	(2,-2,-2)
49.18	1.8525	2.8	(2,2,-2)
51.29	1.7813	2.4	(2,2,2)

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Energy Properties

Formation Energy/atom

-1.94860

eV/atom

Energy/atom

-7.92207

eV/atom

Energy above Hull

0.0884

eV/atom

Uncorrected Energy

-6.9362

eV/atom

Volume/atom

10.38

Å³

c/a Ratio

1.0046

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

27.0012

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.108350

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.542

Element Family

N/A

Solute Fraction

0.458

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.470

Family

O-rich Multi-Component

Matrix Element

O · 0.542

Related Tasks

Related computation task IDs (2)

aaabzntg aaadxdsc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849449

Reference Citation

The crystal structure and related material properties of Mn8O13F3 were obtained from the Materials Project database (MP-ID: mp-849449, 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_Mn8O13F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.70825721
_cell_length_b   5.54541062
_cell_length_c   6.73891556
_cell_angle_alpha   88.44957315
_cell_angle_beta   95.82273174
_cell_angle_gamma   88.59446060
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn8O13F3
_chemical_formula_sum   'Mn8 O13 F3'
_cell_volume   249.20944146
_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  0.37504800  0.35856300  0.13977500  1.0
  Mn  Mn1  1  0.11313800  0.63644700  0.37388000  1.0
  Mn  Mn2  1  0.88047300  0.16907600  0.13195100  1.0
  Mn  Mn3  1  0.37335700  0.15005100  0.62007100  1.0
  Mn  Mn4  1  0.13949200  0.85944900  0.87474500  1.0
  Mn  Mn5  1  0.63835300  0.85211000  0.37201500  1.0
  Mn  Mn6  1  0.62561100  0.65418600  0.87519700  1.0
  Mn  Mn7  1  0.87283500  0.35457500  0.62996100  1.0
  O  O8  1  0.15937300  0.11557500  0.08000300  1.0
  O  O9  1  0.16864100  0.60930900  0.09391400  1.0
  O  O10  1  0.32463200  0.38924700  0.40529100  1.0
  O  O11  1  0.57474400  0.61305900  0.15660000  1.0
  O  O12  1  0.07651900  0.60708900  0.65472300  1.0
  O  O13  1  0.09275200  0.10916100  0.66952900  1.0
  O  O14  1  0.59609600  0.11382500  0.17144900  1.0
  O  O15  1  0.40487800  0.88600900  0.82042600  1.0
  O  O16  1  0.65527800  0.10561300  0.57330300  1.0
  O  O17  1  0.90750200  0.88547300  0.32329000  1.0
  O  O18  1  0.92142200  0.39390900  0.35279200  1.0
  O  O19  1  0.66922000  0.61019000  0.59100700  1.0
  O  O20  1  0.82075000  0.38714300  0.90399200  1.0
  F  F21  1  0.34233700  0.86709300  0.40772600  1.0
  F  F22  1  0.40968400  0.37992900  0.85835000  1.0
  F  F23  1  0.85786700  0.89292200  0.92000700  1.0

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