RbAuSe

Elasticity Data ELA

MP-ID: mp-9731 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

RbAuSe

MP-ID

mp-9731

Elements

Sites

Density

6.0625

g/cm³

Volume

197.98

Å³

Cell a

5.4080

Cell b

5.4080

Cell c

6.9095

α Angle

90.00

β Angle

90.00

γ Angle

101.57

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
16.73	5.2982	100.0	(1,0,0)
21.20	4.1900	15.9	(1,-1,0)
24.85	3.5827	26.7	(1,-1,1)
26.06	3.4193	92.9	(1,1,0)
30.90	2.8939	98.6	(1,0,2)
33.62	2.6655	54.7	(1,-1,2)
33.84	2.6491	10.5	(2,0,0)
34.69	2.5859	29.1	(2,-1,0)
36.32	2.4735	19.5	(2,0,1)
37.12	2.4218	11.7	(2,-1,1)
41.03	2.1996	11.3	(2,1,0)
43.03	2.1022	55.6	(2,0,2)
43.18	2.0950	4.0	(2,-2,0)
43.73	2.0702	25.1	(2,-1,2)
44.91	2.0183	5.3	(1,-1,3)
45.23	2.0048	2.6	(2,-2,1)
49.10	1.8554	27.5	(2,1,2)
50.98	1.7913	14.0	(2,-2,2)
51.13	1.7863	5.0	(3,-1,0)
51.76	1.7661	9.4	(3,0,0)
52.66	1.7381	6.5	(2,0,3)
52.94	1.7295	3.2	(3,-1,1)
53.01	1.7274	13.2	(0,0,4)
53.26	1.7199	4.0	(2,-1,3)

Get direct link

Energy Properties

Formation Energy/atom

-0.90688

eV/atom

Energy/atom

-3.49032

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.1382

eV/atom

Volume/atom

33.00

Å³

c/a Ratio

1.2776

Electronic Properties

Metallic

Non-metal

Band Gap

1.734

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

10.503

GPa

G_VRH

5.168

GPa

Young's Modulus E

13.319

GPa

Poisson Ratio ν

0.289

Pugh Ratio K/G

2.032

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

2.346

Lame λ

7.058

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

2.3460

Homogeneous Poisson ν

0.2890

Debye Temperature

117.0

Sound Velocity

1,029.8

m/s

Homogeneity

0.2890

Related Tasks

Related computation task IDs (6)

aaacizuz aaacmxnq aaaelvzn aaaenlnj aaaezvds aaafssgt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9731

Reference Citation

The crystal structure and related material properties of RbAuSe were obtained from the Materials Project database (MP-ID: mp-9731, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_RbAuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.40804113
_cell_length_b   5.40804099
_cell_length_c   6.90944789
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   101.56704225
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbAuSe
_chemical_formula_sum   'Rb2 Au2 Se2'
_cell_volume   197.97589483
_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  0.63365692  0.36634308  0.25000000  1.0
  Rb  Rb1  1  0.36634308  0.63365692  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
  Se  Se4  1  0.20483926  0.79516074  0.25000000  1.0
  Se  Se5  1  0.79516074  0.20483926  0.75000000  1.0

Get direct link