RbAu3Se2

Elasticity Data ELA

MP-ID: mp-9385 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

RbAu3Se2

MP-ID

mp-9385

Elements

Sites

Density

7.7781

g/cm³

Volume

178.11

Å³

Cell a

6.2271

Cell b

6.2271

Cell c

5.3038

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
16.44	5.3928	43.5	(1,0,-1,0)
16.72	5.3038	72.9	(0,0,0,1)
23.53	3.7814	84.8	(1,0,-1,1)
33.23	2.6964	80.4	(2,0,-2,0)
33.37	2.6851	53.7	(2,-1,-1,1)
33.80	2.6519	23.4	(0,0,0,2)
37.41	2.4036	100.0	(2,0,-2,1)
37.80	2.3798	4.4	(1,0,-1,2)
44.45	2.0383	4.9	(2,1,-3,0)
44.45	2.0383	2.5	(3,-1,-2,0)
44.90	2.0189	9.4	(2,-1,-1,2)
47.81	1.9026	8.5	(1,2,-3,1)
47.81	1.9026	17.1	(3,-1,-2,1)
48.13	1.8907	87.4	(2,0,-2,2)
51.70	1.7679	9.4	(0,0,0,3)
53.85	1.7025	13.7	(3,0,-3,1)
54.63	1.6800	14.2	(1,0,-1,3)
56.98	1.6161	2.7	(3,-1,-2,2)
59.37	1.5568	29.9	(4,-2,-2,0)
60.19	1.5374	1.5	(2,-1,-1,3)
62.05	1.4957	1.8	(3,1,-4,0)
62.14	1.4938	10.1	(2,2,-4,1)
62.14	1.4938	5.0	(4,-2,-2,1)
62.41	1.4880	3.5	(3,0,-3,2)

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Energy Properties

Formation Energy/atom

-0.60878

eV/atom

Energy/atom

-3.57444

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.8904

eV/atom

Volume/atom

29.69

Å³

c/a Ratio

0.8517

Electronic Properties

Metallic

Non-metal

Band Gap

1.738

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

9.541

GPa

G_VRH

3.555

GPa

Young's Modulus E

9.487

GPa

Poisson Ratio ν

0.334

Pugh Ratio K/G

2.684

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

1.571

Lame λ

7.171

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Au · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.5710

Homogeneous Poisson ν

0.3340

Debye Temperature

81.8

Sound Velocity

758.5

m/s

Homogeneity

0.3340

Related Tasks

Related computation task IDs (6)

aaabndtg aaacmxto aaaemuaf aaaeniol aaafanhl aaafiljf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9385

Reference Citation

The crystal structure and related material properties of RbAu3Se2 were obtained from the Materials Project database (MP-ID: mp-9385, 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_RbAu3Se2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22708500
_cell_length_b   6.22708549
_cell_length_c   5.30382783
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999738
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbAu3Se2
_chemical_formula_sum   'Rb1 Au3 Se2'
_cell_volume   178.11056572
_cell_formula_units_Z   1
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  -0.00000000  0.00000000  0.50000000  1.0
  Au  Au1  1  -0.00000000  0.50000000  -0.00000000  1.0
  Au  Au2  1  0.50000000  0.00000000  -0.00000000  1.0
  Au  Au3  1  0.50000000  0.50000000  -0.00000000  1.0
  Se  Se4  1  0.33333300  0.66666700  0.68368423  1.0
  Se  Se5  1  0.66666700  0.33333300  0.31631577  1.0

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