RbAuS

Elasticity Data ELA

MP-ID: mp-9010 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

RbAuS

MP-ID

mp-9010

Elements

Sites

Density

5.7407

g/cm³

Volume

181.94

Å³

Cell a

5.2623

Cell b

5.2623

Cell c

6.7107

α Angle

90.00

β Angle

90.00

γ Angle

101.74

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
17.21	5.1522	75.2	(1,0,0)
21.75	4.0867	3.3	(1,0,1)
21.77	4.0820	29.7	(1,-1,0)
25.54	3.4875	17.0	(1,-1,1)
26.57	3.3554	3.6	(0,0,2)
26.85	3.3209	63.8	(1,1,0)
31.83	2.8117	100.0	(1,0,2)
34.60	2.5921	32.3	(1,-1,2)
34.83	2.5761	19.2	(2,0,0)
35.65	2.5182	31.9	(2,-1,0)
37.39	2.4050	6.0	(2,0,1)
37.39	2.4050	6.0	(0,2,1)
38.13	2.3603	3.2	(1,1,2)
38.17	2.3577	6.2	(2,-1,1)
42.30	2.1368	8.3	(2,1,0)
44.33	2.0433	32.4	(2,0,2)
44.38	2.0410	2.4	(2,-2,0)
45.01	2.0141	17.3	(2,-1,2)
46.28	1.9617	3.2	(1,-1,3)
50.65	1.8024	27.6	(2,1,2)
52.48	1.7438	15.4	(2,-2,2)
52.64	1.7389	2.9	(3,-1,0)
53.34	1.7174	10.3	(3,0,0)
54.31	1.6890	1.9	(2,0,3)

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Energy Properties

Formation Energy/atom

-0.92760

eV/atom

Energy/atom

-3.72487

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.0656

eV/atom

Volume/atom

30.32

Å³

c/a Ratio

1.2753

Electronic Properties

Metallic

Non-metal

Band Gap

1.995

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

K_VRH

12.480

GPa

G_VRH

6.133

GPa

Young's Modulus E

15.809

GPa

Poisson Ratio ν

0.289

Pugh Ratio K/G

2.035

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

1.613

Lame λ

8.391

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rb · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.6130

Homogeneous Poisson ν

0.2890

Debye Temperature

122.3

Sound Velocity

1,152.9

m/s

Homogeneity

0.2890

Related Tasks

Related computation task IDs (6)

aaacmyxj aaadmpqe aaaemmvr aaaemydu aaaeyrvg aaafsben

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9010

Reference Citation

The crystal structure and related material properties of RbAuS were obtained from the Materials Project database (MP-ID: mp-9010, 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_RbAuS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26227382
_cell_length_b   5.26227358
_cell_length_c   6.71073863
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   101.73955636
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbAuS
_chemical_formula_sum   'Rb2 Au2 S2'
_cell_volume   181.94348587
_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  0.62428111  0.37571889  0.25000000  1.0
  Rb  Rb1  1  0.37571889  0.62428111  0.75000000  1.0
  Au  Au2  1  0.00000000  0.00000000  -0.00000000  1.0
  Au  Au3  1  0.00000000  0.00000000  0.50000000  1.0
  S  S4  1  0.19592123  0.80407877  0.25000000  1.0
  S  S5  1  0.80407877  0.19592123  0.75000000  1.0

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