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ZrSe3

Elasticity Data ELA

MP-ID: mp-1683 · Space group: P2_1/m (#11)

Basic Information

Formula
ZrSe3
MP-ID
mp-1683
Elements
2
Sites
8
Density
5.4644
g/cm³
Volume
199.41
ų
Cell a
3.7800
Å
Cell b
5.4804
Å
Cell c
9.7117
Å
α Angle
97.61
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic P
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
9.19 9.6262 38.9 (0,0,1)
16.32 5.4321 3.2 (0,1,0)
17.65 5.0241 16.4 (0,1,-1)
18.43 4.8131 10.9 (0,0,2)
19.80 4.4836 12.3 (0,1,1)
23.01 3.8654 1.7 (0,1,-2)
25.31 3.5184 3.7 (1,0,1)
27.80 3.2087 10.6 (0,0,3)
30.06 2.9728 100.0 (1,0,2)
30.42 2.9383 1.2 (0,1,-3)
32.98 2.7161 3.8 (0,2,0)
33.06 2.7094 4.4 (0,2,-1)
33.15 2.7025 2.6 (1,1,-2)
34.29 2.6153 1.6 (0,1,3)
35.51 2.5280 23.6 (0,2,1)
35.59 2.5224 9.7 (1,1,2)
35.74 2.5120 22.3 (0,2,-2)
36.74 2.4462 12.3 (1,0,3)
37.37 2.4066 3.4 (0,0,4)
38.82 2.3199 17.5 (1,1,-3)
38.87 2.3168 2.8 (0,1,-4)
40.23 2.2418 1.0 (0,2,2)
40.58 2.2233 1.8 (0,2,-3)
40.92 2.2057 17.9 (1,2,0)
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Energy Properties

Formation Energy/atom
-1.23677
eV/atom
Energy/atom
-17.65789
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.6579
eV/atom
Volume/atom
24.93
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.398
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
15.158
GPa
GVRH
11.664
GPa
Young's Modulus E
27.849
GPa
Poisson Ratio ν
0.194
Pugh Ratio K/G
1.300
Vickers Hardness Est.
3.194
GPa
Ductility
Ductile
Anisotropy
11.996
Lame λ
7.382
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.750
Element Family
Metalloid-Nonmetal
Solute Fraction
0.250
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
11.9960
Homogeneous Poisson ν
0.1940
Debye Temperature
251.6
K
Sound Velocity
1,611.9
m/s
Homogeneity
0.1940

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1683
Reference Citation

The crystal structure and related material properties of ZrSe3 were obtained from the Materials Project database (MP-ID: mp-1683, 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_ZrSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.77994874
_cell_length_b   5.48036738
_cell_length_c   9.71167102
_cell_angle_alpha   97.60714112
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSe3
_chemical_formula_sum   'Zr2 Se6'
_cell_volume   199.41160182
_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
  Zr  Zr0  1  0.75000000  0.28554667  0.65320919  1.0
  Zr  Zr1  1  0.25000000  0.71445333  0.34679081  1.0
  Se  Se2  1  0.25000000  0.11356421  0.82422037  1.0
  Se  Se3  1  0.75000000  0.88643579  0.17577963  1.0
  Se  Se4  1  0.25000000  0.54086716  0.82161737  1.0
  Se  Se5  1  0.75000000  0.45913284  0.17838263  1.0
  Se  Se6  1  0.25000000  0.23775297  0.44726858  1.0
  Se  Se7  1  0.75000000  0.76224703  0.55273142  1.0
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