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CrCl3

Elasticity Data ELA

MP-ID: mp-567504 · Space group: R-3 (#148)

Basic Information

Formula
CrCl3
MP-ID
mp-567504
Elements
2
Sites
8
Density
2.8329
g/cm³
Volume
185.65
ų
Cell a
6.8948
Å
Cell b
6.8942
Å
Cell c
6.8931
Å
α Angle
51.56
°
β Angle
51.56
°
γ Angle
51.55
°
Space Group
R-3
Point Group
-3
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
14.86 5.9617 100.0 (1,1,1)
17.78 4.9876 15.2 (1,0,0)
17.79 4.9869 15.2 (0,0,1)
17.79 4.9868 15.2 (0,1,0)
19.77 4.4916 10.1 (1,1,0)
19.77 4.4905 10.1 (0,1,1)
19.77 4.4902 10.1 (1,0,1)
26.30 3.3888 2.8 (2,1,1)
26.30 3.3884 2.8 (1,2,1)
26.31 3.3879 2.8 (1,1,2)
29.98 2.9809 7.9 (2,2,2)
30.34 2.9464 1.4 (2,2,1)
30.34 2.9456 1.4 (2,1,2)
30.34 2.9456 1.4 (1,2,2)
33.45 2.6791 44.8 (2,1,0)
33.45 2.6787 4.8 (1,2,0)
33.45 2.6785 4.8 (2,0,1)
33.46 2.6784 4.8 (0,1,2)
33.46 2.6784 44.7 (0,2,1)
33.46 2.6782 44.7 (1,0,2)
40.15 2.2458 1.5 (2,2,0)
40.16 2.2452 1.5 (0,2,2)
40.17 2.2451 1.5 (2,0,2)
42.77 2.1144 20.1 (3,2,1)
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Energy Properties

Formation Energy/atom
-1.59419
eV/atom
Energy/atom
-5.39385
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.8082
eV/atom
Volume/atom
23.21
ų
c/a Ratio
0.9997

Electronic Properties

Metallic
Non-metal
Band Gap
0.206
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
6.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.032320
μB/ų

Elastic Properties

KVRH
8.799
GPa
GVRH
5.642
GPa
Young's Modulus E
13.945
GPa
Poisson Ratio ν
0.236
Pugh Ratio K/G
1.560
Vickers Hardness Est.
0.272
GPa
Ductility
Ductile
Anisotropy
27.966
Lame λ
5.038
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cl · 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
27.9660
Homogeneous Poisson ν
0.2360
Debye Temperature
236.6
K
Sound Velocity
1,564.2
m/s
Homogeneity
0.2360

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-567504
Reference Citation

The crystal structure and related material properties of CrCl3 were obtained from the Materials Project database (MP-ID: mp-567504, 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_CrCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.89482795
_cell_length_b   6.89423045
_cell_length_c   6.89309483
_cell_angle_alpha   51.55805630
_cell_angle_beta   51.56375735
_cell_angle_gamma   51.55075270
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCl3
_chemical_formula_sum   'Cr2 Cl6'
_cell_volume   185.64610736
_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
  Cr  Cr0  1  0.66653059  0.66664758  0.66654218  1.0
  Cr  Cr1  1  0.33346941  0.33335242  0.33345782  1.0
  Cl  Cl2  1  0.56934592  0.92574167  0.28101939  1.0
  Cl  Cl3  1  0.71901599  0.43061498  0.07432095  1.0
  Cl  Cl4  1  0.28098401  0.56938502  0.92567905  1.0
  Cl  Cl5  1  0.07435463  0.71896921  0.43061435  1.0
  Cl  Cl6  1  0.43065408  0.07425833  0.71898061  1.0
  Cl  Cl7  1  0.92564537  0.28103079  0.56938565  1.0
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