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CaS

Elasticity Data ELA

MP-ID: mp-1672 · Space group: Fm-3m (#225)

Basic Information

Formula
CaS
MP-ID
mp-1672
Elements
2
Sites
2
Density
2.5810
g/cm³
Volume
46.41
ų
Cell a
4.0339
Å
Cell b
4.0339
Å
Cell c
4.0339
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic F
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 20)
2θd (Å)Ihkl
27.07 3.2936 1.3 (0,0,1)
27.07 3.2936 1.3 (1,0,0)
31.36 2.8524 100.0 (1,1,0)
44.94 2.0169 11.0 (1,1,2)
44.94 2.0169 22.1 (0,1,-1)
44.94 2.0169 22.1 (2,1,1)
44.94 2.0169 11.0 (1,-1,0)
55.83 1.6468 10.9 (0,0,2)
55.83 1.6468 5.4 (0,2,0)
55.83 1.6468 5.4 (2,0,0)
65.44 1.4262 9.8 (2,2,0)
74.36 1.2756 4.4 (2,1,3)
74.36 1.2756 8.8 (1,2,-1)
74.36 1.2756 8.8 (3,2,1)
74.36 1.2756 4.4 (2,-1,1)
82.91 1.1645 6.6 (1,0,3)
82.91 1.1645 3.3 (1,1,-2)
82.91 1.1645 1.6 (1,3,0)
82.91 1.1645 3.3 (1,-2,1)
82.91 1.1645 4.9 (3,1,0)
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Energy Properties

Formation Energy/atom
-2.43609
eV/atom
Energy/atom
-9.97225
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.9723
eV/atom
Volume/atom
23.21
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
2.377
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
56.852
GPa
GVRH
39.145
GPa
Young's Modulus E
95.513
GPa
Poisson Ratio ν
0.220
Pugh Ratio K/G
1.452
Vickers Hardness Est.
8.044
GPa
Ductility
Ductile
Anisotropy
0.191
Lame λ
30.755
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ca · 0.500
Element Family
Alkali-AlkEarth
Solute Fraction
0.500
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1910
Homogeneous Poisson ν
0.2200
Debye Temperature
449.6
K
Sound Velocity
4,308.8
m/s
Homogeneity
0.2200

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1672
Reference Citation

The crystal structure and related material properties of CaS were obtained from the Materials Project database (MP-ID: mp-1672, 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_CaS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03386612
_cell_length_b   4.03386670
_cell_length_c   4.03386744
_cell_angle_alpha   59.99999397
_cell_angle_beta   59.99998914
_cell_angle_gamma   59.99998292
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaS
_chemical_formula_sum   'Ca1 S1'
_cell_volume   46.41405753
_cell_formula_units_Z   1
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
  Ca  Ca0  1  -0.00000000  0.00000000  0.00000000  1.0
  S  S1  1  0.50000000  0.50000000  0.50000000  1.0
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