RbS

Traditional Materials TRA

MP-ID: mp-1065844 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

RbS

MP-ID

mp-1065844

Elements

Sites

Density

2.8649

g/cm³

Volume

136.25

Å³

Cell a

4.7037

Cell b

4.8268

Cell c

6.4053

α Angle

69.54

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

Crystal System

Monoclinic

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
14.76	6.0012	7.5	(0,0,1)
19.63	4.5223	16.3	(0,1,0)
20.03	4.4323	8.5	(0,1,1)
24.04	3.7020	62.1	(1,0,1)
27.36	3.2600	68.8	(1,1,0)
27.65	3.2258	100.0	(1,1,1)
28.57	3.1246	26.0	(0,1,-1)
29.41	3.0367	27.8	(0,1,2)
29.78	3.0006	55.2	(0,0,2)
34.46	2.6027	67.1	(1,1,-1)
35.18	2.5512	48.8	(1,1,2)
35.49	2.5297	9.8	(1,0,2)
37.27	2.4124	40.9	(0,2,1)
38.27	2.3518	39.0	(2,0,0)
39.87	2.2612	2.7	(0,2,0)
41.53	2.1745	2.8	(0,1,-2)
43.37	2.0865	5.0	(2,1,0)
43.56	2.0775	2.8	(2,1,1)
44.46	2.0379	13.7	(1,2,0)
45.23	2.0048	10.3	(1,2,2)
45.98	1.9738	5.6	(1,1,-2)
46.92	1.9363	9.3	(1,1,3)
47.68	1.9074	12.9	(0,2,-1)
48.44	1.8791	11.5	(2,1,-1)

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Energy Properties

Formation Energy/atom

-0.75067

eV/atom

Energy/atom

-3.30963

eV/atom

Energy above Hull

0.4088

eV/atom

Uncorrected Energy

-3.0581

eV/atom

Volume/atom

34.06

Å³

c/a Ratio

1.3618

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9882

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014590

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rb · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.344

Family

Binary Alloy

Matrix Element

Rb · 0.500

Related Tasks

Related computation task IDs (5)

aaaciqva aaadedhd aaadvyyy aaaesuga aaafbixb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1065844

Reference Citation

The crystal structure and related material properties of RbS were obtained from the Materials Project database (MP-ID: mp-1065844, 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_RbS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.70365700
_cell_length_b   4.82681700
_cell_length_c   6.40530340
_cell_angle_alpha   69.53897294
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbS
_chemical_formula_sum   'Rb2 S2'
_cell_volume   136.24925763
_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
  Rb  Rb0  1  0.25000000  0.38581800  0.75735100  1.0
  Rb  Rb1  1  0.75000000  0.61418200  0.24264900  1.0
  S  S2  1  0.25000000  0.06648700  0.34116600  1.0
  S  S3  1  0.75000000  0.93351300  0.65883400  1.0

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