AlRh3

Traditional Materials TRA

MP-ID: mp-1183306 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

AlRh3

MP-ID

mp-1183306

Elements

Sites

Density

10.1659

g/cm³

Volume

109.67

Å³

Cell a

5.4079

Cell b

5.4079

Cell c

4.3300

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

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
18.95	4.6834	10.4	(1,0,-1,0)
28.07	3.1794	27.9	(1,0,-1,1)
33.13	2.7040	11.6	(2,-1,-1,0)
38.44	2.3417	36.8	(2,0,-2,0)
41.72	2.1650	38.8	(0,0,0,2)
43.96	2.0598	100.0	(2,0,-2,1)
43.96	2.0598	50.0	(2,-2,0,1)
46.19	1.9652	1.4	(1,0,-1,2)
51.64	1.7702	1.3	(3,-1,-2,0)
54.28	1.6900	5.6	(2,-1,-1,2)
56.13	1.6385	2.4	(2,1,-3,1)
56.13	1.6385	4.7	(3,-1,-2,1)
58.02	1.5897	14.4	(2,0,-2,2)
58.02	1.5897	7.2	(2,-2,0,2)
59.18	1.5611	1.4	(3,0,-3,0)
67.96	1.3793	2.2	(1,0,-1,3)
68.46	1.3704	1.1	(3,-1,-2,2)
69.53	1.3520	8.3	(2,2,-4,0)
69.53	1.3520	16.5	(4,-2,-2,0)
75.01	1.2663	1.4	(3,0,-3,2)
76.58	1.2442	2.0	(4,-1,-3,1)
76.58	1.2442	1.0	(4,-3,-1,1)
77.72	1.2287	27.0	(2,0,-2,3)
82.36	1.1709	2.6	(4,0,-4,0)

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Energy Properties

Formation Energy/atom

-0.50483

eV/atom

Energy/atom

-20.29002

eV/atom

Energy above Hull

0.0839

eV/atom

Uncorrected Energy

-20.2900

eV/atom

Volume/atom

13.71

Å³

c/a Ratio

0.8007

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

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

Score

0.665

Family

Binary Alloy

Matrix Element

Rh · 0.750

Related Tasks

Related computation task IDs (5)

aaadoeoe aaadvuqc aaaekoir aaaeqfgn aaafbait

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1183306

Reference Citation

The crystal structure and related material properties of AlRh3 were obtained from the Materials Project database (MP-ID: mp-1183306, 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…

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Raw CIF Data

# generated using pymatgen
data_AlRh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.40793886
_cell_length_b   5.40793886
_cell_length_c   4.33001875
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999246
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlRh3
_chemical_formula_sum   'Al2 Rh6'
_cell_volume   109.66902646
_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
  Al  Al0  1  0.33333300  0.66666700  0.75000000  1.0
  Al  Al1  1  0.66666700  0.33333300  0.25000000  1.0
  Rh  Rh2  1  0.16753688  0.33507475  0.25000000  1.0
  Rh  Rh3  1  0.66492525  0.83246312  0.25000000  1.0
  Rh  Rh4  1  0.16753688  0.83246312  0.25000000  1.0
  Rh  Rh5  1  0.83246312  0.66492525  0.75000000  1.0
  Rh  Rh6  1  0.33507475  0.16753688  0.75000000  1.0
  Rh  Rh7  1  0.83246312  0.16753688  0.75000000  1.0

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