Rh3Se

Traditional Materials TRA

MP-ID: mp-974372 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Rh3Se

MP-ID

mp-974372

Elements

Sites

Density

10.6550

g/cm³

Volume

120.84

Å³

Cell a

5.6003

Cell b

5.6003

Cell c

4.4488

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 15)

2θ	d (Å)	I	hkl
18.29	4.8500	1.2	(1,0,-1,0)
27.20	3.2785	1.1	(1,0,-1,1)
37.07	2.4250	24.5	(2,0,-2,0)
40.56	2.2244	25.4	(0,0,0,2)
42.45	2.1292	100.0	(2,0,-2,1)
56.11	1.6392	14.5	(2,0,-2,2)
66.82	1.4001	11.2	(4,-2,-2,0)
66.82	1.4001	5.6	(2,2,-4,0)
75.09	1.2651	6.0	(2,-2,0,3)
75.09	1.2651	12.0	(2,0,-2,3)
78.96	1.2125	1.7	(4,0,-4,0)
81.18	1.1849	19.4	(4,-2,-2,2)
82.45	1.1698	4.7	(4,-4,0,1)
82.45	1.1698	9.4	(4,0,-4,1)
87.76	1.1122	2.7	(0,0,0,4)

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Energy Properties

Formation Energy/atom

0.13244

eV/atom

Energy/atom

-21.54762

eV/atom

Energy above Hull

0.3458

eV/atom

Uncorrected Energy

-6.2206

eV/atom

Volume/atom

15.10

Å³

c/a Ratio

0.7944

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0035

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

K_VRH

194.991

GPa

G_VRH

-108.409

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

-1.799

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-5.343

Lame λ

267.264

GPa

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

0.441

Family

Binary Alloy

Matrix Element

Rh · 0.750

Related Tasks

Related computation task IDs (5)

aaadasqm aaadocna aaadvwus aaaeqcxx aaafbeix

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-974372

Reference Citation

The crystal structure and related material properties of Rh3Se were obtained from the Materials Project database (MP-ID: mp-974372, 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

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Raw CIF Data

# generated using pymatgen
data_Rh3Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.60028468
_cell_length_b   5.60028468
_cell_length_c   4.44881200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000806
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rh3Se
_chemical_formula_sum   'Rh6 Se2'
_cell_volume   120.83558765
_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  0.16464400  0.32928800  0.25000000  1.0
  Rh  Rh1  1  0.67071200  0.83535600  0.25000000  1.0
  Rh  Rh2  1  0.16464400  0.83535600  0.25000000  1.0
  Rh  Rh3  1  0.83535600  0.67071200  0.75000000  1.0
  Rh  Rh4  1  0.32928800  0.16464400  0.75000000  1.0
  Rh  Rh5  1  0.83535600  0.16464400  0.75000000  1.0
  Se  Se6  1  0.33333300  0.66666700  0.75000000  1.0
  Se  Se7  1  0.66666700  0.33333300  0.25000000  1.0

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