Mn2S3

Traditional Materials TRA

MP-ID: mp-974355 · Space group: R-3c (#167)

Materials Project API

Basic Information

Formula

Mn2S3

MP-ID

mp-974355

Elements

Sites

Density

3.7943

g/cm³

Volume

180.37

Å³

Cell a

6.5664

Cell b

6.5664

Cell c

6.5664

α Angle

55.73

β Angle

55.73

γ Angle

55.73

Space Group

R-3c

Point Group

-3m

Crystal System

Trigonal

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
19.84	4.4751	50.6	(1,1,0)
27.28	3.2692	46.9	(2,1,1)
29.10	3.0690	29.5	(1,0,-1)
33.39	2.6833	72.7	(2,1,0)
35.47	2.5310	3.2	(2,0,0)
40.31	2.2376	26.9	(2,2,0)
44.09	2.0539	100.0	(3,2,1)
45.48	1.9946	1.1	(2,0,-1)
46.51	1.9527	3.3	(2,-1,1)
46.51	1.9527	1.6	(2,1,-1)
50.48	1.8080	22.1	(3,1,0)
51.58	1.7719	55.8	(2,-1,-1)
53.31	1.7185	1.0	(3,2,0)
58.28	1.5832	11.8	(4,3,3)
58.42	1.5798	12.1	(4,3,2)
60.32	1.5345	3.6	(2,0,-2)
62.85	1.4786	8.5	(3,1,-1)
64.16	1.4516	4.8	(3,0,-1)
66.45	1.4070	4.9	(4,4,2)
67.42	1.3891	2.9	(3,-1,2)
67.42	1.3891	1.4	(3,2,-1)
67.81	1.3820	5.4	(4,4,4)
70.15	1.3416	7.2	(4,0,2)
70.15	1.3416	14.4	(4,2,0)

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Energy Properties

Formation Energy/atom

-0.90314

eV/atom

Energy/atom

-11.59690

eV/atom

Energy above Hull

0.0327

eV/atom

Uncorrected Energy

-11.5969

eV/atom

Volume/atom

18.04

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.088710

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.600

Element Family

N/A

Solute Fraction

0.400

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.645

Family

Binary Alloy

Matrix Element

S · 0.600

Related Tasks

Related computation task IDs (5)

aaadpdxi aaadvrah aaaeqhzt aaaevuvp aaafbfeg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-974355

Reference Citation

The crystal structure and related material properties of Mn2S3 were obtained from the Materials Project database (MP-ID: mp-974355, 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_Mn2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.56640425
_cell_length_b   6.56640425
_cell_length_c   6.56640405
_cell_angle_alpha   55.72925884
_cell_angle_beta   55.72925884
_cell_angle_gamma   55.72926352
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2S3
_chemical_formula_sum   'Mn4 S6'
_cell_volume   180.36974944
_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  0.84471115  0.84471115  0.84471115  1.0
  Mn  Mn1  1  0.65528885  0.65528885  0.65528885  1.0
  Mn  Mn2  1  0.34471115  0.34471115  0.34471115  1.0
  Mn  Mn3  1  0.15528885  0.15528885  0.15528885  1.0
  S  S4  1  0.25000000  0.56107572  0.93892428  1.0
  S  S5  1  0.56107572  0.93892428  0.25000000  1.0
  S  S6  1  0.93892428  0.25000000  0.56107572  1.0
  S  S7  1  0.06107572  0.75000000  0.43892428  1.0
  S  S8  1  0.43892428  0.06107572  0.75000000  1.0
  S  S9  1  0.75000000  0.43892428  0.06107572  1.0

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