ReS2

Traditional Materials TRA

MP-ID: mp-666176 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

ReS2

MP-ID

mp-666176

Elements

Sites

Density

6.7334

g/cm³

Volume

493.89

Å³

Cell a

6.4191

Cell b

6.5231

Cell c

13.8739

α Angle

102.44

β Angle

89.47

γ Angle

118.84

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Stability

Packing Fraction

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
13.15	6.7324	100.0	(0,0,2)
15.98	5.5460	4.5	(0,1,0)
16.54	5.3610	1.1	(1,-1,1)
18.11	4.8986	1.6	(0,1,-2)
23.10	3.8497	2.1	(0,1,2)
26.48	3.3662	7.8	(0,0,4)
27.49	3.2451	1.3	(0,1,-4)
31.80	2.8137	14.8	(0,2,-2)
32.03	2.7943	6.7	(2,0,0)
32.28	2.7730	6.9	(0,2,0)
32.42	2.7612	3.1	(2,-2,0)
33.33	2.6883	2.5	(2,0,-2)
33.43	2.6805	6.2	(2,-2,2)
36.14	2.4854	9.9	(2,0,2)
36.69	2.4493	6.9	(0,2,-4)
36.76	2.4451	5.6	(2,-2,-2)
37.95	2.3708	1.4	(0,2,2)
39.41	2.2862	8.4	(2,-2,4)
39.57	2.2774	3.7	(2,0,-4)
40.18	2.2442	3.9	(0,0,6)
42.54	2.1249	1.3	(2,1,-2)
42.80	2.1126	1.2	(2,1,0)
42.93	2.1065	1.8	(2,-3,2)
43.26	2.0915	1.8	(3,-1,-1)

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Energy Properties

Formation Energy/atom

0.47051

eV/atom

Energy/atom

-6.43712

eV/atom

Energy above Hull

1.3727

eV/atom

Uncorrected Energy

-6.1018

eV/atom

Volume/atom

20.58

Å³

c/a Ratio

2.1614

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0016

μB

Mag. Ordering

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

S · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.503

Family

Binary Alloy

Matrix Element

S · 0.667

Related Tasks

Related computation task IDs (2)

aaablxme aaabvzgu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-666176

Reference Citation

The crystal structure and related material properties of ReS2 were obtained from the Materials Project database (MP-ID: mp-666176, 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_ReS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41910000
_cell_length_b   6.52305930
_cell_length_c   13.87388915
_cell_angle_alpha   102.44353352
_cell_angle_beta   89.46546551
_cell_angle_gamma   118.83663410
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReS2
_chemical_formula_sum   'Re8 S16'
_cell_volume   493.89114644
_cell_formula_units_Z   8
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  0.81142000  0.31213700  0.75495500  1.0
  Re  Re1  1  0.68687500  0.69109000  0.74688000  1.0
  Re  Re2  1  0.23769000  0.28720500  0.75195300  1.0
  Re  Re3  1  0.31312500  0.30891000  0.25312000  1.0
  Re  Re4  1  0.18858000  0.68786300  0.24504500  1.0
  Re  Re5  1  0.73939300  0.28396000  0.25013800  1.0
  Re  Re6  1  0.26060700  0.71604000  0.74986200  1.0
  Re  Re7  1  0.76231000  0.71279500  0.24804700  1.0
  S  S8  1  0.08911300  0.86908400  0.83885000  1.0
  S  S9  1  0.40300400  0.65059900  0.13248400  1.0
  S  S10  1  0.62973300  0.89375100  0.85139700  1.0
  S  S11  1  0.86170000  0.61146500  0.11915500  1.0
  S  S12  1  0.63998100  0.38527600  0.37903200  1.0
  S  S13  1  0.86855400  0.10943800  0.65042900  1.0
  S  S14  1  0.37026700  0.10624900  0.14860300  1.0
  S  S15  1  0.13144600  0.89056200  0.34957100  1.0
  S  S16  1  0.90124700  0.65378000  0.63431200  1.0
  S  S17  1  0.40920100  0.13418000  0.66296600  1.0
  S  S18  1  0.91088700  0.13091600  0.16115000  1.0
  S  S19  1  0.59079900  0.86582000  0.33703400  1.0
  S  S20  1  0.13830000  0.38853500  0.88084500  1.0
  S  S21  1  0.36001900  0.61472400  0.62096800  1.0
  S  S22  1  0.59699600  0.34940100  0.86751600  1.0
  S  S23  1  0.09875300  0.34622000  0.36568800  1.0

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