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Zn(CrSe2)2

Elasticity Data ELA

MP-ID: mp-4697 · Space group: Fd-3m (#227)

Basic Information

Formula
Zn(CrSe2)2
MP-ID
mp-4697
Elements
3
Sites
14
Density
5.5025
g/cm³
Volume
292.87
ų
Cell a
7.4541
Å
Cell b
7.4541
Å
Cell c
7.4541
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fd-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 24)
2θd (Å)Ihkl
14.55 6.0863 8.0 (0,1,0)
14.55 6.0863 4.0 (1,0,0)
14.55 6.0863 4.0 (1,1,1)
23.87 3.7271 6.1 (0,1,-1)
23.87 3.7271 12.1 (1,0,-1)
23.87 3.7271 12.1 (1,2,1)
23.88 3.7271 6.1 (2,1,1)
28.07 3.1785 6.4 (1,-1,1)
28.07 3.1785 12.7 (1,1,-1)
28.07 3.1785 6.4 (1,2,0)
28.07 3.1785 12.7 (0,2,1)
28.07 3.1785 6.4 (1,-1,-1)
28.07 3.1784 19.1 (2,1,0)
28.07 3.1784 6.4 (2,1,2)
28.07 3.1784 6.4 (2,2,1)
29.35 3.0431 25.5 (0,0,2)
29.35 3.0431 25.5 (0,2,0)
29.35 3.0431 25.5 (2,0,0)
29.35 3.0431 25.5 (2,2,2)
34.02 2.6354 100.0 (2,0,2)
34.02 2.6354 50.0 (2,2,0)
37.18 2.4184 1.2 (0,2,-1)
37.18 2.4184 1.2 (1,0,-2)
37.18 2.4184 1.2 (2,0,-1)
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Energy Properties

Formation Energy/atom
-0.86495
eV/atom
Energy/atom
-5.80059
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.6195
eV/atom
Volume/atom
20.92
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.039
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
11.9972
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.040960
μB/ų

Elastic Properties

KVRH
72.426
GPa
GVRH
33.234
GPa
Young's Modulus E
86.475
GPa
Poisson Ratio ν
0.301
Pugh Ratio K/G
2.179
Vickers Hardness Est.
3.242
GPa
Ductility
Brittle
Anisotropy
0.170
Lame λ
50.270
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1700
Homogeneous Poisson ν
0.3010
Debye Temperature
421.2
K
Sound Velocity
2,745.4
m/s
Homogeneity
0.3010

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-4697
Reference Citation

The crystal structure and related material properties of Zn(CrSe2)2 were obtained from the Materials Project database (MP-ID: mp-4697, 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_Zn(CrSe2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.45409649
_cell_length_b   7.45411345
_cell_length_c   7.45411528
_cell_angle_alpha   60.00023503
_cell_angle_beta   60.00015618
_cell_angle_gamma   60.00016331
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn(CrSe2)2
_chemical_formula_sum   'Zn2 Cr4 Se8'
_cell_volume   292.86935808
_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
  Zn  Zn0  1  0.12500205  0.12500012  0.12499941  1.0
  Zn  Zn1  1  0.87499789  0.87499893  0.87500069  1.0
  Cr  Cr2  1  0.49999999  -0.00000015  0.50000006  1.0
  Cr  Cr3  1  -0.00000005  0.49999991  0.49999997  1.0
  Cr  Cr4  1  0.50000004  0.49999983  0.49999990  1.0
  Cr  Cr5  1  0.50000009  0.49999982  0.00000022  1.0
  Se  Se6  1  0.25958968  0.25958867  0.25958804  1.0
  Se  Se7  1  0.74041013  0.74041128  0.27876537  1.0
  Se  Se8  1  0.27876386  0.74041163  0.74041200  1.0
  Se  Se9  1  0.74040940  0.27876610  0.74041199  1.0
  Se  Se10  1  0.72123603  0.25958864  0.25958795  1.0
  Se  Se11  1  0.25959073  0.72123391  0.25958795  1.0
  Se  Se12  1  0.25958988  0.25958887  0.72123459  1.0
  Se  Se13  1  0.74041028  0.74041145  0.74041185  1.0
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