Navigation

HEAS Data Platform · Materials Science Database

CrS

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-523 · Space group: P6_3/mmc (#194)

Basic Information

Formula
CrS
MP-ID
mp-523
Elements
2
Sites
4
Density
4.8937
g/cm³
Volume
57.05
ų
Cell a
3.3860
Å
Cell b
3.3860
Å
Cell c
5.7456
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 19)
2θd (Å)Ihkl
30.48 2.9323 63.5 (1,0,-1,0)
31.13 2.8728 6.1 (0,0,0,2)
34.33 2.6119 53.3 (1,0,-1,1)
44.13 2.0521 100.0 (1,0,-1,2)
44.13 2.0521 50.0 (1,-1,0,2)
54.18 1.6930 19.3 (1,1,-2,0)
54.18 1.6930 38.7 (2,-1,-1,0)
57.47 1.6035 10.2 (1,0,-1,3)
63.44 1.4662 6.3 (2,0,-2,0)
63.82 1.4586 1.3 (1,1,-2,2)
63.82 1.4586 2.6 (2,-1,-1,2)
64.92 1.4364 10.7 (0,0,0,4)
65.73 1.4207 6.7 (2,0,-2,1)
72.36 1.3059 29.6 (2,0,-2,2)
73.40 1.2900 7.7 (1,0,-1,4)
82.93 1.1642 3.6 (2,0,-2,3)
88.15 1.1083 1.5 (2,1,-3,0)
88.15 1.1083 2.9 (3,-1,-2,0)
89.47 1.0953 26.4 (2,-1,-1,4)
Get direct link

Energy Properties

Formation Energy/atom
-0.70254
eV/atom
Energy/atom
-7.59776
eV/atom
Energy above Hull
0.1253
eV/atom
Uncorrected Energy
-7.3463
eV/atom
Volume/atom
14.26
ų
c/a Ratio
1.6969

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
5.7851
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.101410
μB/ų

Elastic Properties

KVRH
62.481
GPa
GVRH
47.301
GPa
Young's Modulus E
113.309
GPa
Poisson Ratio ν
0.198
Pugh Ratio K/G
1.321
Vickers Hardness Est.
10.785
GPa
Ductility
Ductile
Anisotropy
0.154
Lame λ
30.947
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cr · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.626
Family
Binary Alloy
Matrix Element
Cr · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1540
Homogeneous Poisson ν
0.1980
Debye Temperature
421.2
K
Sound Velocity
3,431.4
m/s
Homogeneity
0.1980

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-523
Reference Citation

The crystal structure and related material properties of CrS were obtained from the Materials Project database (MP-ID: mp-523, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_CrS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38597580
_cell_length_b   3.38597580
_cell_length_c   5.74564400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999606
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrS
_chemical_formula_sum   'Cr2 S2'
_cell_volume   57.04755843
_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  0.00000000  0.00000000  0.50000000  1.0
  Cr  Cr1  1  0.00000000  0.00000000  0.00000000  1.0
  S  S2  1  0.33333300  0.66666700  0.25000000  1.0
  S  S3  1  0.66666700  0.33333300  0.75000000  1.0
Get direct link