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RhCl2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-867259 · Space group: P4_2/mnm (#136)

Basic Information

Formula
RhCl2
MP-ID
mp-867259
Elements
2
Sites
6
Density
4.7821
g/cm³
Volume
120.71
ų
Cell a
5.6900
Å
Cell b
5.6900
Å
Cell c
3.7284
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_2/mnm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
22.09 4.0234 100.0 (1,1,0)
28.62 3.1185 53.7 (1,0,1)
31.44 2.8450 7.4 (2,0,0)
32.75 2.7347 23.2 (1,1,1)
35.27 2.5446 7.8 (2,1,0)
43.04 2.1018 78.8 (2,1,1)
45.07 2.0117 24.8 (2,2,0)
48.86 1.8642 13.3 (0,0,2)
50.74 1.7993 12.3 (3,1,0)
54.23 1.6915 16.5 (1,1,2)
54.26 1.6905 33.4 (3,0,1)
56.81 1.6205 2.6 (3,1,1)
59.26 1.5593 3.0 (2,0,2)
61.68 1.5038 2.4 (2,1,2)
64.07 1.4533 6.2 (3,2,1)
65.63 1.4225 5.3 (4,0,0)
67.92 1.3800 2.2 (4,1,0)
68.64 1.3674 13.3 (2,2,2)
70.17 1.3411 6.7 (3,3,0)
73.09 1.2946 8.1 (3,1,2)
73.12 1.2942 10.6 (4,1,1)
74.59 1.2723 4.3 (4,2,0)
78.83 1.2142 3.0 (1,0,3)
79.62 1.2041 1.2 (4,2,1)
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Energy Properties

Formation Energy/atom
-0.76564
eV/atom
Energy/atom
-4.45277
eV/atom
Energy above Hull
0.1949
eV/atom
Uncorrected Energy
-4.0434
eV/atom
Volume/atom
20.12
ų
c/a Ratio
0.6553

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0031
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų

Elastic Properties

KVRH
76.882
GPa
GVRH
24.906
GPa
Young's Modulus E
67.436
GPa
Poisson Ratio ν
0.354
Pugh Ratio K/G
3.087
Vickers Hardness Est.
0.509
GPa
Ductility
Brittle
Anisotropy
0.634
Lame λ
60.278
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cl · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.573
Family
Binary Alloy
Matrix Element
Cl · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.6340
Homogeneous Poisson ν
0.3540
Debye Temperature
334.6
K
Sound Velocity
2,567.2
m/s
Homogeneity
0.3540

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-867259
Reference Citation

The crystal structure and related material properties of RhCl2 were obtained from the Materials Project database (MP-ID: mp-867259, 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_RhCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68997300
_cell_length_b   5.68997300
_cell_length_c   3.72836700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RhCl2
_chemical_formula_sum   'Rh2 Cl4'
_cell_volume   120.70883725
_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
  Rh  Rh0  1  0.00000000  0.00000000  0.00000000  1.0
  Rh  Rh1  1  0.50000000  0.50000000  0.50000000  1.0
  Cl  Cl2  1  0.30262000  0.30262000  0.00000000  1.0
  Cl  Cl3  1  0.69738000  0.69738000  0.00000000  1.0
  Cl  Cl4  1  0.19738000  0.80262000  0.50000000  1.0
  Cl  Cl5  1  0.80262000  0.19738000  0.50000000  1.0
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