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NaCrS2

Elasticity Data ELA

MP-ID: mp-5693 · Space group: R-3m (#166)

Basic Information

Formula
NaCrS2
MP-ID
mp-5693
Elements
3
Sites
4
Density
3.2434
g/cm³
Volume
71.22
ų
Cell a
6.7636
Å
Cell b
6.7636
Å
Cell c
6.7636
Å
α Angle
30.63
°
β Angle
30.63
°
γ Angle
30.63
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
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 24)
2θd (Å)Ihkl
13.75 6.4413 100.0 (1,1,1)
27.70 3.2207 3.7 (2,2,2)
29.23 3.0556 3.1 (0,0,1)
29.23 3.0556 3.1 (1,0,0)
29.23 3.0556 3.1 (0,1,0)
30.33 2.9471 1.8 (1,1,0)
34.42 2.6058 73.6 (1,1,2)
34.42 2.6058 73.6 (2,1,1)
34.42 2.6058 73.6 (1,2,1)
42.08 2.1471 1.1 (3,3,3)
43.95 2.0600 9.3 (2,2,3)
43.95 2.0600 18.7 (3,2,2)
47.77 1.9041 42.0 (3,2,3)
47.77 1.9041 21.0 (3,3,2)
51.13 1.7866 22.9 (1,0,-1)
51.13 1.7866 22.9 (0,1,-1)
51.13 1.7866 22.9 (1,-1,0)
53.20 1.7216 2.3 (0,1,2)
53.20 1.7216 2.3 (2,1,0)
53.20 1.7216 4.6 (2,0,1)
53.20 1.7216 4.6 (1,2,0)
56.11 1.6391 1.6 (3,3,4)
56.11 1.6391 1.6 (4,3,3)
56.11 1.6391 1.6 (3,4,3)
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Energy Properties

Formation Energy/atom
-1.19234
eV/atom
Energy/atom
-6.00973
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.9290
eV/atom
Volume/atom
17.81
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
0.935
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
3.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.042120
μB/ų

Elastic Properties

KVRH
60.393
GPa
GVRH
34.579
GPa
Young's Modulus E
87.111
GPa
Poisson Ratio ν
0.260
Pugh Ratio K/G
1.747
Vickers Hardness Est.
5.277
GPa
Ductility
Ductile
Anisotropy
0.688
Lame λ
37.340
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.6880
Homogeneous Poisson ν
0.2600
Debye Temperature
413.7
K
Sound Velocity
3,629.1
m/s
Homogeneity
0.2600

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-5693
Reference Citation

The crystal structure and related material properties of NaCrS2 were obtained from the Materials Project database (MP-ID: mp-5693, 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_NaCrS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.76363675
_cell_length_b   6.76363642
_cell_length_c   6.76363762
_cell_angle_alpha   30.63302757
_cell_angle_beta   30.63303672
_cell_angle_gamma   30.63302865
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCrS2
_chemical_formula_sum   'Na1 Cr1 S2'
_cell_volume   71.22486759
_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
  Na  Na0  1  0.50000000  0.50000000  0.50000000  1.0
  Cr  Cr1  1  0.00000000  -0.00000000  -0.00000000  1.0
  S  S2  1  0.73373559  0.73373559  0.73373559  1.0
  S  S3  1  0.26626441  0.26626441  0.26626441  1.0
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