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ZrCl2

Elasticity Data ELA

MP-ID: mp-23162 · Space group: R3m (#160)

Basic Information

Formula
ZrCl2
MP-ID
mp-23162
Elements
2
Sites
3
Density
4.0271
g/cm³
Volume
66.85
ų
Cell a
6.9430
Å
Cell b
6.9430
Å
Cell c
6.9430
Å
α Angle
28.39
°
β Angle
28.39
°
γ Angle
28.39
°
Space Group
R3m
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
13.30 6.6589 100.0 (1,1,1)
30.65 2.9171 11.1 (0,1,0)
30.65 2.9171 22.2 (1,0,0)
31.64 2.8280 10.1 (1,0,1)
31.64 2.8280 20.1 (1,1,0)
35.35 2.5391 46.2 (2,1,1)
37.92 2.3725 16.9 (2,1,2)
37.92 2.3725 33.8 (2,2,1)
40.65 2.2196 7.8 (3,3,3)
44.16 2.0507 29.7 (3,2,2)
47.73 1.9056 5.5 (3,2,3)
47.73 1.9056 11.0 (3,3,2)
53.85 1.7024 16.3 (1,-1,0)
53.85 1.7024 8.1 (1,0,-1)
55.17 1.6647 7.4 (4,4,4)
55.57 1.6539 5.7 (4,3,3)
55.73 1.6494 9.4 (2,0,1)
55.73 1.6494 4.7 (2,1,0)
59.81 1.5463 1.6 (4,3,4)
59.81 1.5463 3.1 (4,4,3)
63.24 1.4703 1.3 (1,-1,1)
63.24 1.4703 2.6 (1,1,-1)
63.82 1.4585 1.3 (0,2,0)
63.82 1.4585 2.6 (2,0,0)
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Energy Properties

Formation Energy/atom
-2.05371
eV/atom
Energy/atom
-6.13530
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.5635
eV/atom
Volume/atom
22.28
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
0.848
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
15.281
GPa
GVRH
12.215
GPa
Young's Modulus E
28.935
GPa
Poisson Ratio ν
0.184
Pugh Ratio K/G
1.251
Vickers Hardness Est.
3.654
GPa
Ductility
Ductile
Anisotropy
108.907
Lame λ
7.138
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cl · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
108.9070
Homogeneous Poisson ν
0.1840
Debye Temperature
245.9
K
Sound Velocity
1,919.5
m/s
Homogeneity
0.1840

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-23162
Reference Citation

The crystal structure and related material properties of ZrCl2 were obtained from the Materials Project database (MP-ID: mp-23162, database version v2026.09.28).

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_ZrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.94302223
_cell_length_b   6.94302212
_cell_length_c   6.94302221
_cell_angle_alpha   28.38690174
_cell_angle_beta   28.38689385
_cell_angle_gamma   28.38690146
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCl2
_chemical_formula_sum   'Zr1 Cl2'
_cell_volume   66.85297123
_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
  Zr  Zr0  1  0.00007211  0.00007211  0.00007211  1.0
  Cl  Cl1  1  0.41911788  0.41911788  0.41911788  1.0
  Cl  Cl2  1  0.24770901  0.24770901  0.24770901  1.0
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