Mn9O13

Traditional Materials TRA

MP-ID: mp-1045833 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Mn9O13

MP-ID

mp-1045833

Elements

Sites

Density

4.3610

g/cm³

Volume

267.47

Å³

Cell a

5.3552

Cell b

5.3552

Cell c

17.1013

α Angle

82.66

β Angle

82.66

γ Angle

33.39

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
5.21	16.9483	3.6	(0,0,1)
10.44	8.4741	100.0	(0,0,2)
15.69	5.6494	4.4	(0,0,3)
17.44	5.0837	18.3	(1,1,0)
18.88	4.6998	5.4	(1,1,-1)
19.12	4.6412	16.5	(1,1,2)
20.97	4.2371	7.6	(0,0,4)
21.55	4.1234	4.8	(1,1,-2)
25.08	3.5507	1.5	(1,1,-3)
25.51	3.4921	2.6	(1,1,4)
26.29	3.3897	3.8	(0,0,5)
29.18	3.0601	4.9	(1,1,-4)
29.66	3.0118	6.0	(1,1,5)
30.35	2.9447	2.3	(1,0,0)
30.61	2.9203	7.4	(1,0,1)
31.03	2.8825	11.3	(1,0,-1)
31.78	2.8155	11.5	(1,0,2)
32.58	2.7488	12.4	(1,0,-2)
33.68	2.6611	31.1	(1,1,-5)
33.78	2.6536	5.2	(1,0,3)
34.20	2.6222	29.4	(1,1,6)
34.90	2.5708	8.1	(1,0,-3)
34.99	2.5644	15.2	(2,2,1)
35.31	2.5418	1.4	(2,2,0)

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Energy Properties

Formation Energy/atom

-1.79744

eV/atom

Energy/atom

-8.46933

eV/atom

Energy above Hull

0.2281

eV/atom

Uncorrected Energy

-7.3810

eV/atom

Volume/atom

12.16

Å³

c/a Ratio

3.1934

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

36.9999

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.138330

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.591

Element Family

N/A

Solute Fraction

0.409

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.510

Family

Binary Alloy

Matrix Element

O · 0.591

Related Tasks

Related computation task IDs (2)

aaachndw aaaefkbq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045833

Reference Citation

The crystal structure and related material properties of Mn9O13 were obtained from the Materials Project database (MP-ID: mp-1045833, 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_Mn9O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35524089
_cell_length_b   5.35524089
_cell_length_c   17.10125210
_cell_angle_alpha   82.65592697
_cell_angle_beta   82.65592697
_cell_angle_gamma   33.38630999
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn9O13
_chemical_formula_sum   'Mn9 O13'
_cell_volume   267.46597759
_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
  Mn  Mn1  1  0.35343500  0.35343500  0.04248300  1.0
  Mn  Mn2  1  0.64656500  0.64656500  0.95751700  1.0
  Mn  Mn3  1  0.24986200  0.24986200  0.41746500  1.0
  Mn  Mn4  1  0.75013800  0.75013800  0.58253500  1.0
  Mn  Mn5  1  0.06333200  0.06333200  0.12440700  1.0
  Mn  Mn6  1  0.93666800  0.93666800  0.87559300  1.0
  Mn  Mn7  1  0.00864800  0.00864800  0.32426800  1.0
  Mn  Mn8  1  0.99135200  0.99135200  0.67573200  1.0
  O  O9  1  0.00000000  0.00000000  0.00000000  1.0
  O  O10  1  0.11033800  0.11033800  0.22187100  1.0
  O  O11  1  0.88966200  0.88966200  0.77812900  1.0
  O  O12  1  0.70501600  0.70501600  0.06736200  1.0
  O  O13  1  0.29498400  0.29498400  0.93263800  1.0
  O  O14  1  0.44362000  0.44362000  0.13419500  1.0
  O  O15  1  0.55638000  0.55638000  0.86580500  1.0
  O  O16  1  0.38470900  0.38470900  0.32926600  1.0
  O  O17  1  0.61529100  0.61529100  0.67073400  1.0
  O  O18  1  0.61540200  0.61540200  0.38912900  1.0
  O  O19  1  0.38459800  0.38459800  0.61087100  1.0
  O  O20  1  0.86285600  0.86285600  0.47244000  1.0
  O  O21  1  0.13714400  0.13714400  0.52756000  1.0

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