Cr2S3

传统材料 TRA

MP-ID: mp-849083 · Space group: P3 (#143)

Materials Project API

Basic Information

Formula

Cr2S3

MP-ID

mp-849083

Elements

Sites

Density

3.9583

g/cm³

Volume

335.92

Å³

Cell a

5.9538

Cell b

10.9427

Cell c

5.9538

α Angle

90.00

β Angle

120.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
16.20	5.4714	36.8	(0,2,-2,0)
17.20	5.1561	5.2	(0,0,0,1)
19.03	4.6643	24.6	(1,-1,0,-1)
23.71	3.7524	4.8	(0,2,-2,1)
30.01	2.9778	10.0	(0,3,-3,1)
30.02	2.9769	23.2	(1,0,-1,1)
34.29	2.6149	63.2	(1,2,-3,1)
34.29	2.6149	31.6	(2,2,-4,-1)
35.78	2.5094	2.6	(2,-1,-1,0)
37.21	2.4166	1.3	(0,4,-4,1)
38.61	2.3321	1.4	(2,-2,0,-2)
42.96	2.1053	5.3	(0,3,-3,2)
45.00	2.0143	100.0	(1,4,-5,1)
47.38	1.9186	3.1	(1,1,-2,2)
49.66	1.8359	1.2	(3,-2,-1,-2)
53.30	1.7189	4.4	(1,3,-4,2)
53.30	1.7187	49.8	(0,0,0,3)
56.09	1.6397	6.7	(0,2,-2,3)
59.44	1.5551	17.4	(1,6,-7,1)
62.04	1.4960	2.1	(0,7,-7,1)
62.39	1.4884	1.6	(2,0,-2,2)
64.93	1.4362	8.1	(2,2,-4,2)
64.93	1.4362	4.0	(4,2,-6,-2)
65.87	1.4180	1.7	(3,-1,-2,1)

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Energy Properties

Formation Energy/atom

-0.96567

eV/atom

Energy/atom

-7.30933

eV/atom

Energy above Hull

0.0277

eV/atom

Uncorrected Energy

-7.0075

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

22.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.065490

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

0.648

Family

Binary Alloy

Matrix Element

S · 0.600

Related Tasks

Related computation task IDs (5)

aaadnivl aaadrlzr aaadzdxr aaaetlrq aaafxams

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849083

Reference Citation

The crystal structure and related material properties of Cr2S3 were obtained from the Materials Project database (MP-ID: mp-849083, 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   5.95376857
_cell_length_b   10.94272300
_cell_length_c   5.95376900
_cell_angle_alpha   90.00000000
_cell_angle_beta   119.99999681
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2S3
_chemical_formula_sum   'Cr8 S12'
_cell_volume   335.92318658
_cell_formula_units_Z   4
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  0.66666700  0.25794400  0.33333300  1.0
  Cr  Cr1  1  0.66666700  0.98877100  0.33333300  1.0
  Cr  Cr2  1  0.00000000  0.00455300  0.00000000  1.0
  Cr  Cr3  1  0.33333300  0.74885600  0.66666700  1.0
  Cr  Cr4  1  0.33333300  0.49499000  0.66666700  1.0
  Cr  Cr5  1  0.66666700  0.50483000  0.33333300  1.0
  Cr  Cr6  1  0.00000000  0.50032100  0.00000000  1.0
  Cr  Cr7  1  0.33333300  0.00508900  0.66666700  1.0
  S  S8  1  0.66253800  0.62022600  0.99239500  1.0
  S  S9  1  0.98648900  0.12210400  0.65710800  1.0
  S  S10  1  0.67053300  0.37944000  0.66426800  1.0
  S  S11  1  0.00760500  0.62022600  0.67014300  1.0
  S  S12  1  0.34289200  0.12210400  0.32938100  1.0
  S  S13  1  0.33573200  0.37944000  0.00626500  1.0
  S  S14  1  0.99373500  0.37944000  0.32946700  1.0
  S  S15  1  0.32626600  0.87644500  0.99068700  1.0
  S  S16  1  0.32985700  0.62022600  0.33746200  1.0
  S  S17  1  0.67061900  0.12210400  0.01351100  1.0
  S  S18  1  0.00931300  0.87644500  0.33557900  1.0
  S  S19  1  0.66442100  0.87644500  0.67373400  1.0

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