Cr2S3

传统材料 TRA

MP-ID: mp-849081 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Cr2S3

MP-ID

mp-849081

Elements

Sites

Density

3.9578

g/cm³

Volume

167.98

Å³

Cell a

6.5185

Cell b

6.5185

Cell c

6.5185

α Angle

53.91

β Angle

53.91

γ Angle

53.91

Space Group

Point Group

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
15.96	5.5543	39.5	(1,1,1)
18.13	4.8922	18.5	(1,0,0)
20.37	4.3608	14.3	(1,1,0)
27.61	3.2307	8.5	(2,1,1)
30.25	2.9548	24.1	(1,0,-1)
32.05	2.7927	6.5	(2,2,1)
34.38	2.6086	100.0	(2,1,0)
35.49	2.5292	2.5	(1,1,-1)
36.74	2.4461	1.5	(2,0,0)
41.41	2.1804	4.3	(2,2,0)
44.65	2.0296	1.9	(3,1,1)
44.79	2.0236	71.4	(3,2,1)
44.79	2.0236	35.7	(2,1,3)
47.31	1.9214	2.5	(2,0,-1)
48.30	1.8842	1.9	(2,1,-1)
49.21	1.8514	1.0	(3,3,3)
52.13	1.7544	3.2	(3,1,0)
53.73	1.7059	34.2	(2,-1,-1)
53.73	1.7059	17.1	(1,1,-2)
54.88	1.6730	2.8	(3,2,0)
56.42	1.6307	2.3	(3,0,0)
56.42	1.6307	4.6	(2,2,-1)
58.23	1.5844	2.0	(4,3,3)
58.86	1.5689	19.0	(4,3,2)

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Energy Properties

Formation Energy/atom

-0.69374

eV/atom

Energy/atom

-7.03739

eV/atom

Energy above Hull

0.2996

eV/atom

Uncorrected Energy

-6.7356

eV/atom

Volume/atom

16.80

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0277

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000160

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.600

Element Family

N/A

Solute Fraction

0.400

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.467

Family

Binary Alloy

Matrix Element

S · 0.600

Related Tasks

Related computation task IDs (5)

aaaddcps aaadnccx aaadsmnt aaaeucpu aaafcptm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849081

Reference Citation

The crystal structure and related material properties of Cr2S3 were obtained from the Materials Project database (MP-ID: mp-849081, 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_Cr2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.51849290
_cell_length_b   6.51849290
_cell_length_c   6.51849245
_cell_angle_alpha   53.90961587
_cell_angle_beta   53.90961587
_cell_angle_gamma   53.90961876
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2S3
_chemical_formula_sum   'Cr4 S6'
_cell_volume   167.98103471
_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
  Cr  Cr0  1  0.67359300  0.67359300  0.67359300  1.0
  Cr  Cr1  1  0.49571900  0.49571900  0.49571900  1.0
  Cr  Cr2  1  0.99959100  0.99959100  0.99959100  1.0
  Cr  Cr3  1  0.33009600  0.33009600  0.33009600  1.0
  S  S4  1  0.90960100  0.25819000  0.58850400  1.0
  S  S5  1  0.40635700  0.09046400  0.74788500  1.0
  S  S6  1  0.58850400  0.90960100  0.25819000  1.0
  S  S7  1  0.09046400  0.74788500  0.40635700  1.0
  S  S8  1  0.74788500  0.40635700  0.09046400  1.0
  S  S9  1  0.25819000  0.58850400  0.90960100  1.0

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