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CrCl3

Traditional Materials TRA

MP-ID: mp-1192095 · Space group: C2/m (#12)

Basic Information

Formula
CrCl3
MP-ID
mp-1192095
Elements
2
Sites
24
Density
2.4360
g/cm³
Volume
647.67
ų
Cell a
10.9390
Å
Cell b
10.9390
Å
Cell c
7.7902
Å
α Angle
69.25
°
β Angle
69.25
°
γ Angle
113.93
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
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
9.64 9.1705 100.0 (1,-1,0)
10.89 8.1273 7.0 (1,0,0)
12.34 7.1702 30.4 (1,0,1)
17.50 5.0688 5.0 (2,-1,0)
18.45 4.8094 79.1 (2,-1,1)
19.58 4.5330 66.8 (1,1,0)
21.87 4.0637 7.7 (2,0,0)
22.83 3.8951 19.2 (1,1,2)
24.60 3.6195 3.2 (3,-1,1)
24.84 3.5851 16.8 (2,0,2)
25.32 3.5179 4.6 (1,0,2)
25.40 3.5071 1.1 (2,1,2)
26.21 3.4004 33.0 (3,-2,0)
26.86 3.3187 4.6 (3,-2,1)
27.67 3.2236 10.1 (3,-1,0)
29.22 3.0568 15.8 (3,-3,0)
29.97 2.9818 3.0 (2,1,0)
30.19 2.9607 6.7 (0,0,2)
30.32 2.9478 3.2 (2,2,2)
31.71 2.8216 3.2 (1,1,-1)
31.76 2.8175 1.9 (1,-1,2)
31.81 2.8133 10.1 (2,2,1)
31.89 2.8064 4.3 (3,1,2)
33.07 2.7091 2.2 (3,0,0)
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Energy Properties

Formation Energy/atom
-1.29172
eV/atom
Energy/atom
-5.09138
eV/atom
Energy above Hull
0.3025
eV/atom
Uncorrected Energy
-4.6309
eV/atom
Volume/atom
26.99
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
18.0023
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.027800
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cl · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.521
Family
Binary Alloy
Matrix Element
Cl · 0.750

Related Tasks

Related computation task IDs (4)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1192095
Reference Citation

The crystal structure and related material properties of CrCl3 were obtained from the Materials Project database (MP-ID: mp-1192095, 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   10.93900827
_cell_length_b   10.93900827
_cell_length_c   7.79022869
_cell_angle_alpha   69.25261775
_cell_angle_beta   69.25261775
_cell_angle_gamma   113.92757599
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCl3
_chemical_formula_sum   'Cr6 Cl18'
_cell_volume   647.67364133
_cell_formula_units_Z   6
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  0.37581500  0.62418500  0.50000000  1.0
  Cr  Cr1  1  0.62418500  0.37581500  0.50000000  1.0
  Cr  Cr2  1  0.90633000  0.09367000  0.00000000  1.0
  Cr  Cr3  1  0.09367000  0.90633000  0.00000000  1.0
  Cr  Cr4  1  0.00000000  0.00000000  0.50000000  1.0
  Cr  Cr5  1  0.50000000  0.50000000  0.00000000  1.0
  Cl  Cl6  1  0.31315100  0.68035800  0.26390700  1.0
  Cl  Cl7  1  0.31964200  0.68684900  0.73609300  1.0
  Cl  Cl8  1  0.68684900  0.31964200  0.73609300  1.0
  Cl  Cl9  1  0.68035800  0.31315100  0.26390700  1.0
  Cl  Cl10  1  0.88713500  0.08498300  0.70987500  1.0
  Cl  Cl11  1  0.91501700  0.11286500  0.29012500  1.0
  Cl  Cl12  1  0.11286500  0.91501700  0.29012500  1.0
  Cl  Cl13  1  0.08498300  0.88713500  0.70987500  1.0
  Cl  Cl14  1  0.37886700  0.04034400  0.78862200  1.0
  Cl  Cl15  1  0.95965600  0.62113300  0.21137800  1.0
  Cl  Cl16  1  0.62113300  0.95965600  0.21137800  1.0
  Cl  Cl17  1  0.04034400  0.37886700  0.78862200  1.0
  Cl  Cl18  1  0.74681800  0.74681800  0.70698300  1.0
  Cl  Cl19  1  0.25318200  0.25318200  0.29301700  1.0
  Cl  Cl20  1  0.48102900  0.48102900  0.71199100  1.0
  Cl  Cl21  1  0.51897100  0.51897100  0.28800900  1.0
  Cl  Cl22  1  0.17172100  0.17172100  0.81709100  1.0
  Cl  Cl23  1  0.82827900  0.82827900  0.18290900  1.0
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