Rb(TeMo)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-975237 · Space group: P6_3/m (#176)

Materials Project API

Basic Information

Formula

Rb(TeMo)3

MP-ID

mp-975237

Elements

Sites

Density

6.2393

g/cm³

Volume

402.45

Å³

Cell a

10.0434

Cell b

10.0430

Cell c

4.6071

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/m

Point Group

6/m

Crystal System

Hexagonal

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
10.17	8.6982	100.0	(1,0,-1,0)
10.17	8.6978	100.0	(0,1,-1,0)
10.17	8.6975	99.9	(1,-1,0,0)
20.42	4.3491	2.1	(2,0,-2,0)
20.42	4.3489	2.0	(0,2,-2,0)
20.42	4.3488	2.0	(2,-2,0,0)
26.25	3.3949	37.6	(1,1,-2,1)
26.25	3.3948	37.5	(2,-1,-1,1)
26.25	3.3948	37.6	(1,-2,1,1)
27.12	3.2875	17.1	(1,2,-3,0)
27.12	3.2875	17.1	(3,-1,-2,0)
27.13	3.2873	17.1	(2,-3,1,0)
28.22	3.1626	14.7	(2,0,-2,1)
28.22	3.1625	14.7	(0,2,-2,1)
28.22	3.1624	14.7	(2,-2,0,1)
30.84	2.8994	17.6	(3,0,-3,0)
30.84	2.8993	17.6	(0,3,-3,0)
30.84	2.8992	17.6	(3,-3,0,0)
33.49	2.6761	20.3	(1,2,-3,1)
33.49	2.6761	20.3	(3,-1,-2,1)
33.49	2.6760	20.3	(2,-3,1,1)
35.76	2.5109	4.1	(2,2,-4,0)
35.76	2.5109	4.1	(4,-2,-2,0)
35.76	2.5107	4.1	(2,-4,2,0)

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Energy Properties

Formation Energy/atom

-0.49096

eV/atom

Energy/atom

-6.62630

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.6510

eV/atom

Volume/atom

28.75

Å³

c/a Ratio

0.4587

Electronic Properties

Metallic

Metal

Band Gap

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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Te · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0042

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3493

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.824%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4592

smaller = more stable mixing

VEC

4.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9141

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.475

Family

Te-rich Multi-Component

Matrix Element

Te · 0.429

Related Tasks

Related computation task IDs (5)

aaadnhfp aaadrjvi aaaeltcz aaaeudfw aaafjesu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-975237

Reference Citation

The crystal structure and related material properties of Rb(TeMo)3 were obtained from the Materials Project database (MP-ID: mp-975237, 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_Rb(TeMo)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.04342817
_cell_length_b   10.04296532
_cell_length_c   4.60709789
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99658325
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb(TeMo)3
_chemical_formula_sum   'Rb2 Te6 Mo6'
_cell_volume   402.45466346
_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  0.33334373  0.66668343  0.25000000  1.0
  Rb  Rb1  1  0.66667058  0.33332715  0.75000000  1.0
  Te  Te2  1  0.34784699  0.05133395  0.25000000  1.0
  Te  Te3  1  0.94855778  0.29647417  0.25000000  1.0
  Te  Te4  1  0.70346336  0.65222187  0.25000000  1.0
  Te  Te5  1  0.65204345  0.94864443  0.75000000  1.0
  Te  Te6  1  0.29658896  0.34798185  0.75000000  1.0
  Te  Te7  1  0.05141565  0.70333333  0.75000000  1.0
  Mo  Mo8  1  0.83742036  0.97588702  0.25000000  1.0
  Mo  Mo9  1  0.13850028  0.16256699  0.25000000  1.0
  Mo  Mo10  1  0.02410245  0.86153806  0.25000000  1.0
  Mo  Mo11  1  0.16254046  0.02406886  0.75000000  1.0
  Mo  Mo12  1  0.97592459  0.13848182  0.75000000  1.0
  Mo  Mo13  1  0.86157836  0.83745307  0.75000000  1.0

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