RbTi5Se8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-975271 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

RbTi5Se8

MP-ID

mp-975271

Elements

Sites

Density

5.1009

g/cm³

Volume

311.37

Å³

Cell a

3.6659

Cell b

9.1874

Cell c

9.7074

α Angle

103.86

β Angle

100.88

γ Angle

90.00

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
9.57	9.2449	4.5	(0,0,1)
9.93	8.9099	10.2	(0,1,0)
12.00	7.3772	8.1	(0,1,-1)
19.36	4.5857	4.3	(0,1,-2)
19.93	4.4550	4.3	(0,2,0)
26.28	3.3909	1.5	(1,-1,0)
27.18	3.2810	2.3	(1,1,0)
28.24	3.1602	2.3	(0,1,-3)
28.33	3.1507	3.6	(1,0,1)
30.09	2.9700	29.2	(0,3,0)
31.00	2.8849	49.4	(0,2,-3)
31.09	2.8763	1.2	(0,2,2)
31.22	2.8654	2.2	(1,-2,0)
31.27	2.8605	100.0	(1,1,1)
32.70	2.7384	60.5	(1,-2,1)
32.74	2.7354	2.8	(1,2,0)
32.99	2.7150	27.8	(0,1,3)
33.88	2.6459	1.3	(0,3,1)
36.54	2.4591	9.6	(0,3,-3)
36.94	2.4333	9.9	(1,2,1)
36.94	2.4333	9.9	(1,-2,-2)
37.62	2.3909	2.3	(1,1,2)
37.62	2.3909	2.3	(1,-1,-3)
39.00	2.3097	39.4	(1,-3,1)

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Energy Properties

Formation Energy/atom

-1.48037

eV/atom

Energy/atom

-6.36789

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.2012

eV/atom

Volume/atom

22.24

Å³

c/a Ratio

2.6480

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.3734

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.001200

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8760

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2831

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.357%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5861

smaller = more stable mixing

VEC

3.786

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7974

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.575

Family

Se-rich Multi-Component

Matrix Element

Se · 0.571

Related Tasks

Related computation task IDs (5)

aaadngpm aaadrkzi aaaelrzu aaaetnzv aaafddxq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-975271

Reference Citation

The crystal structure and related material properties of RbTi5Se8 were obtained from the Materials Project database (MP-ID: mp-975271, 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_RbTi5Se8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.66593920
_cell_length_b   9.18739337
_cell_length_c   9.70739946
_cell_angle_alpha   103.85834414
_cell_angle_beta   100.88403622
_cell_angle_gamma   90.00000004
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbTi5Se8
_chemical_formula_sum   'Rb1 Ti5 Se8'
_cell_volume   311.37104688
_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  0.50001551  0.50001157  0.00002902  1.0
  Ti  Ti1  1  0.00004042  0.00002312  0.00008185  1.0
  Ti  Ti2  1  0.65363674  -0.00555154  0.30727147  1.0
  Ti  Ti3  1  0.70905422  0.35019381  0.41810644  1.0
  Ti  Ti4  1  0.29093890  0.64971681  0.58187679  1.0
  Ti  Ti5  1  0.34634112  0.00559566  0.69267924  1.0
  Se  Se6  1  0.57325525  0.17195193  0.14651050  1.0
  Se  Se7  1  0.08785296  0.82254607  0.17570792  1.0
  Se  Se8  1  0.16276374  0.49701493  0.32552447  1.0
  Se  Se9  1  0.23987808  0.15892149  0.47975517  1.0
  Se  Se10  1  0.76012039  0.84106717  0.52023879  1.0
  Se  Se11  1  0.83721254  0.50293644  0.67442309  1.0
  Se  Se12  1  0.91214242  0.17743845  0.82428384  1.0
  Se  Se13  1  0.42675470  0.82813108  0.85350940  1.0

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