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LaRh3

Traditional Materials TRA

MP-ID: mp-974030 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
LaRh3
MP-ID
mp-974030
Elements
2
Sites
24
Density
10.2657
g/cm³
Volume
434.43
ų
Cell a
5.3213
Å
Cell b
5.3213
Å
Cell c
17.7156
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
hP
Stability
Yes
Packing Fraction
0.7405

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
9.99 8.8578 1.6 (0,0,0,2)
19.26 4.6084 3.0 (1,0,-1,0)
19.91 4.4600 1.9 (1,0,-1,1)
27.94 3.1933 3.9 (1,0,-1,4)
30.27 2.9526 2.4 (0,0,0,6)
31.86 2.8089 68.8 (1,0,-1,5)
33.69 2.6607 16.4 (1,1,-2,0)
33.69 2.6607 32.8 (2,-1,-1,0)
36.13 2.4861 4.1 (1,0,-1,6)
36.13 2.4861 2.0 (1,-1,0,6)
39.09 2.3042 10.8 (2,0,-2,0)
39.09 2.3042 5.4 (2,-2,0,0)
39.44 2.2850 56.7 (2,0,-2,1)
39.51 2.2807 50.0 (1,1,-2,4)
39.51 2.2807 100.0 (2,-1,-1,4)
40.67 2.2183 20.5 (1,0,-1,7)
40.75 2.2145 31.2 (0,0,0,8)
42.09 2.1466 50.7 (2,0,-2,3)
44.31 2.0441 19.8 (2,0,-2,4)
45.44 1.9960 11.5 (1,0,-1,8)
45.91 1.9766 4.1 (1,1,-2,6)
45.91 1.9766 8.2 (2,-1,-1,6)
47.04 1.9317 4.1 (2,0,-2,5)
51.59 1.7716 7.2 (0,0,0,10)
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Energy Properties

Formation Energy/atom
-0.52584
eV/atom
Energy/atom
-7.28308
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-26.1011
eV/atom
Volume/atom
18.10
ų
c/a Ratio
3.3292

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0004
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

Related computation task IDs (5)
aaadnrkl aaaduoau aaaekycp aaaepucn aaafsici

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-974030
Reference Citation

The crystal structure and related material properties of LaRh3 were obtained from the Materials Project database (MP-ID: mp-974030, 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

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_LaRh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32131260
_cell_length_b   5.32131260
_cell_length_c   17.71562647
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998626
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaRh3
_chemical_formula_sum   'La6 Rh18'
_cell_volume   434.43494357
_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
  La  La0  1  0.33333300  0.66666700  0.54282650  1.0
  La  La1  1  0.66666700  0.33333300  0.04282650  1.0
  La  La2  1  0.66666700  0.33333300  0.45717350  1.0
  La  La3  1  0.33333300  0.66666700  0.95717350  1.0
  La  La4  1  0.33333300  0.66666700  0.75000000  1.0
  La  La5  1  0.66666700  0.33333300  0.25000000  1.0
  Rh  Rh6  1  0.16656087  0.33312075  0.12853831  1.0
  Rh  Rh7  1  0.83343913  0.66687925  0.62853831  1.0
  Rh  Rh8  1  0.66687925  0.83343913  0.12853831  1.0
  Rh  Rh9  1  0.16656087  0.83343913  0.12853831  1.0
  Rh  Rh10  1  0.83343913  0.16656087  0.62853831  1.0
  Rh  Rh11  1  0.33312075  0.16656087  0.62853831  1.0
  Rh  Rh12  1  0.83343913  0.66687925  0.87146169  1.0
  Rh  Rh13  1  0.83343913  0.16656087  0.87146169  1.0
  Rh  Rh14  1  0.33312075  0.16656087  0.87146169  1.0
  Rh  Rh15  1  0.66687925  0.83343913  0.37146169  1.0
  Rh  Rh16  1  0.16656087  0.83343913  0.37146169  1.0
  Rh  Rh17  1  0.16656087  0.33312075  0.37146169  1.0
  Rh  Rh18  1  0.00000000  0.00000000  0.25000000  1.0
  Rh  Rh19  1  0.00000000  0.00000000  0.75000000  1.0
  Rh  Rh20  1  0.33333300  0.66666700  0.25000000  1.0
  Rh  Rh21  1  0.66666700  0.33333300  0.75000000  1.0
  Rh  Rh22  1  0.00000000  0.00000000  -0.00000000  1.0
  Rh  Rh23  1  0.00000000  0.00000000  0.50000000  1.0
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