CrS2

Traditional Materials TRA

MP-ID: mp-1042111 · Space group: I-42d (#122)

Materials Project API

Basic Information

Formula

CrS2

MP-ID

mp-1042111

Elements

Sites

Density

2.6709

g/cm³

Volume

144.39

Å³

Cell a

6.2297

Cell b

6.2297

Cell c

6.2297

α Angle

128.40

β Angle

128.40

γ Angle

75.99

Space Group

I-42d

Point Group

-42m

Crystal System

Tetragonal

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
18.69	4.7472	88.8	(1,0,-1)
29.56	3.0221	100.0	(2,0,-1)
31.94	2.8022	11.3	(2,1,-2)
38.22	2.3546	15.5	(2,-1,-1)
46.61	1.9486	14.9	(3,0,-2)
47.42	1.9174	21.8	(2,-2,0)
49.35	1.8465	3.0	(3,2,-3)
50.13	1.8198	37.9	(3,1,-3)
51.40	1.7779	1.1	(2,-1,-2)
56.87	1.6190	23.6	(3,-1,-2)
58.31	1.5824	5.2	(3,0,-3)
60.68	1.5262	6.2	(4,1,-3)
61.62	1.5052	9.9	(3,3,-4)
62.47	1.4868	8.7	(3,-2,-1)
68.68	1.3667	1.1	(4,-1,-2)
69.18	1.3580	1.9	(4,3,-4)
69.31	1.3558	5.9	(2,-2,2)
70.85	1.3300	2.8	(4,1,-4)
72.51	1.3037	4.1	(3,-2,-2)
77.10	1.2370	4.2	(4,-2,-1)
77.82	1.2274	2.5	(4,4,-4)
78.35	1.2205	2.0	(4,-1,-3)
78.82	1.2143	1.5	(4,3,-5)
81.26	1.1840	8.0	(5,1,-4)

Get direct link

Energy Properties

Formation Energy/atom

-0.68141

eV/atom

Energy/atom

-6.65736

eV/atom

Energy above Hull

0.1878

eV/atom

Uncorrected Energy

-6.3220

eV/atom

Volume/atom

24.07

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0017

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.027710

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.577

Family

Binary Alloy

Matrix Element

S · 0.667

Related Tasks

Related computation task IDs (5)

aaachhpu aaadwfmk aaadxhax aaaespny aaafbnlj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1042111

Reference Citation

The crystal structure and related material properties of CrS2 were obtained from the Materials Project database (MP-ID: mp-1042111, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_CrS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22970536
_cell_length_b   6.22970536
_cell_length_c   6.22970536
_cell_angle_alpha   128.39535215
_cell_angle_beta   128.39535215
_cell_angle_gamma   75.98544294
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrS2
_chemical_formula_sum   'Cr2 S4'
_cell_volume   144.39443878
_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  0.75000000  0.25000000  0.50000000  1.0
  Cr  Cr1  1  0.00000000  0.00000000  0.00000000  1.0
  S  S2  1  0.87500000  0.90531800  0.53031800  1.0
  S  S3  1  0.09468200  0.62500000  0.96968200  1.0
  S  S4  1  0.37500000  0.34468200  0.46968200  1.0
  S  S5  1  0.65531800  0.12500000  0.03031800  1.0

Get direct link