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ReRh3

Traditional Materials TRA

MP-ID: mp-867865 · Space group: P6_3/mmc (#194)

Basic Information

Formula
ReRh3
MP-ID
mp-867865
Elements
2
Sites
8
Density
14.7430
g/cm³
Volume
111.49
ų
Cell a
5.4505
Å
Cell b
5.4506
Å
Cell c
4.3335
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
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
18.80 4.7204 5.3 (1,-1,0,0)
18.80 4.7202 5.3 (0,1,-1,0)
18.80 4.7201 5.3 (1,0,-1,0)
27.95 3.1923 4.7 (1,-1,0,-1)
27.95 3.1923 4.7 (1,-1,0,1)
27.95 3.1922 4.7 (0,1,-1,1)
27.95 3.1922 4.7 (0,1,-1,-1)
27.95 3.1922 4.7 (1,0,-1,-1)
27.95 3.1922 4.7 (1,0,-1,1)
32.86 2.7253 4.6 (1,-2,1,0)
32.86 2.7252 4.6 (2,-1,-1,0)
32.87 2.7251 4.6 (1,1,-2,0)
38.13 2.3602 32.0 (2,-2,0,0)
38.13 2.3601 32.1 (0,2,-2,0)
38.13 2.3600 32.2 (2,0,-2,0)
41.68 2.1668 100.0 (0,0,0,2)
43.67 2.0727 65.6 (2,-2,0,-1)
43.67 2.0727 65.6 (2,-2,0,1)
43.67 2.0726 65.6 (0,2,-2,1)
43.67 2.0726 65.6 (0,2,-2,-1)
43.67 2.0726 65.5 (2,0,-2,-1)
43.67 2.0726 65.5 (2,0,-2,1)
46.09 1.9692 1.2 (1,0,-1,-2)
54.07 1.6960 1.2 (1,-2,1,-2)
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Energy Properties

Formation Energy/atom
-0.08545
eV/atom
Energy/atom
-31.29027
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-31.2903
eV/atom
Volume/atom
13.94
ų
c/a Ratio
0.7951

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0002
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Rh · 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
0.721
Family
Binary Alloy
Matrix Element
Rh · 0.750

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-867865
Reference Citation

The crystal structure and related material properties of ReRh3 were obtained from the Materials Project database (MP-ID: mp-867865, 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_ReRh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45045720
_cell_length_b   5.45055906
_cell_length_c   4.33351894
_cell_angle_alpha   89.99956930
_cell_angle_beta   90.00042614
_cell_angle_gamma   120.00342167
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReRh3
_chemical_formula_sum   'Re2 Rh6'
_cell_volume   111.48856846
_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
  Re  Re0  1  0.33339398  0.66664624  0.74999822  1.0
  Re  Re1  1  0.66661002  0.33335876  0.25000178  1.0
  Rh  Rh2  1  0.16855668  0.33704453  0.25000353  1.0
  Rh  Rh3  1  0.66302662  0.83149092  0.25000289  1.0
  Rh  Rh4  1  0.16863466  0.83137512  0.24999067  1.0
  Rh  Rh5  1  0.83144532  0.66295547  0.74999647  1.0
  Rh  Rh6  1  0.33697238  0.16850608  0.74999811  1.0
  Rh  Rh7  1  0.83136334  0.16862388  0.75000933  1.0
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