Rb(ThSe3)2

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-9523 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Rb(ThSe3)2

MP-ID

mp-9523

Elements

Sites

Density

6.2788

g/cm³

Volume

270.63

Å³

Cell a

4.2426

Cell b

5.5931

Cell c

11.9329

α Angle

103.55

β Angle

100.24

γ Angle

90.00

Space Group

Immm

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
7.75	11.4049	100.0	(0,0,1)
15.54	5.7025	7.4	(0,0,2)
16.32	5.4322	4.3	(0,1,-1)
19.70	4.5054	74.4	(0,1,-2)
23.40	3.8017	3.3	(0,0,3)
24.02	3.7048	15.4	(1,0,-2)
25.19	3.5352	4.6	(0,1,-3)
26.37	3.3802	5.8	(1,1,-1)
27.52	3.2408	14.5	(1,1,-2)
28.74	3.1067	51.3	(1,0,-3)
28.74	3.1067	51.3	(1,0,2)
30.75	2.9077	5.5	(1,1,-3)
30.75	2.9077	16.6	(1,-1,2)
32.00	2.7966	7.4	(0,2,-1)
32.98	2.7161	17.3	(0,2,-2)
35.54	2.5261	29.6	(1,1,-4)
35.76	2.5109	14.0	(0,2,-3)
38.77	2.3228	19.0	(1,2,-2)
38.77	2.3228	19.0	(1,-2,0)
39.02	2.3085	19.6	(0,1,-5)
39.51	2.2810	6.2	(0,0,5)
40.02	2.2527	18.9	(0,2,-4)
40.41	2.2321	34.2	(1,2,-3)
41.43	2.1794	8.9	(1,1,-5)

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Energy Properties

Formation Energy/atom

-1.79631

eV/atom

Energy/atom

-5.88339

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.1062

eV/atom

Volume/atom

30.07

Å³

c/a Ratio

2.8127

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.3609

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.001330

μB/Å³

Elastic Properties

K_VRH

36.343

GPa

G_VRH

19.856

GPa

Young's Modulus E

50.391

GPa

Poisson Ratio ν

0.269

Pugh Ratio K/G

1.830

Vickers Hardness Est.

2.664

GPa

Ductility

Brittle

Anisotropy

1.514

Lame λ

23.106

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

29.444%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6774

smaller = more stable mixing

VEC

3.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.5140

Homogeneous Poisson ν

0.2690

Homogeneity

0.2690

Related Tasks

Related computation task IDs (5)

aaadnehe aaadstfq aaaemdce aaaetpwr aaafcfuh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9523

Reference Citation

The crystal structure and related material properties of Rb(ThSe3)2 were obtained from the Materials Project database (MP-ID: mp-9523, 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_Rb(ThSe3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.24257353
_cell_length_b   5.59309620
_cell_length_c   11.93286655
_cell_angle_alpha   103.55371202
_cell_angle_beta   100.23981270
_cell_angle_gamma   89.99999495
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb(ThSe3)2
_chemical_formula_sum   'Rb1 Th2 Se6'
_cell_volume   270.62931463
_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  0.00000000  1.0
  Th  Th1  1  0.82069603  0.32069603  0.64139206  1.0
  Th  Th2  1  0.17930397  0.67930397  0.35860794  1.0
  Se  Se3  1  0.39269578  0.14860677  0.78539256  1.0
  Se  Se4  1  0.22882577  0.22882577  0.45765353  1.0
  Se  Se5  1  0.60730422  0.36321521  0.21460744  1.0
  Se  Se6  1  0.39269578  0.63678479  0.78539256  1.0
  Se  Se7  1  0.60730422  0.85139323  0.21460744  1.0
  Se  Se8  1  0.77117423  0.77117423  0.54234647  1.0

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