Re(TeCl6)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-665901 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Re(TeCl6)2

MP-ID

mp-665901

Elements

Sites

Density

3.0948

g/cm³

Volume

465.11

Å³

Cell a

6.7679

Cell b

7.2324

Cell c

11.3061

α Angle

108.08

β Angle

88.42

γ Angle

116.87

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Stability

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
8.30	10.6524	67.2	(0,0,1)
14.15	6.2571	100.0	(0,1,-1)
14.57	6.0807	17.6	(0,1,0)
14.81	5.9835	13.4	(1,0,0)
15.85	5.5909	11.8	(1,-1,1)
16.00	5.5407	1.2	(1,0,-1)
16.64	5.3262	2.0	(0,0,2)
17.94	4.9439	56.0	(1,0,1)
18.11	4.8991	3.1	(0,1,-2)
18.67	4.7520	12.7	(1,-1,-1)
20.31	4.3734	8.4	(1,-1,2)
20.80	4.2702	10.3	(1,0,-2)
23.80	3.7392	4.7	(1,0,2)
24.37	3.6526	5.8	(1,1,-1)
24.44	3.6415	1.1	(0,1,-3)
24.68	3.6069	27.9	(1,-1,-2)
24.73	3.6000	8.8	(1,-2,1)
25.08	3.5508	7.9	(0,0,3)
25.29	3.5217	18.0	(1,1,0)
25.65	3.4726	5.7	(0,1,2)
25.95	3.4338	5.1	(1,-2,0)
26.27	3.3921	16.9	(1,1,-2)
26.31	3.3877	2.5	(1,-2,2)
26.36	3.3813	3.8	(2,-1,0)

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Energy Properties

Formation Energy/atom

-0.27961

eV/atom

Energy/atom

-3.00742

eV/atom

Energy above Hull

0.8201

eV/atom

Uncorrected Energy

-2.5162

eV/atom

Volume/atom

31.01

Å³

c/a Ratio

1.6706

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0262

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006510

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cl · 0.800

Element Family

Metalloid-Nonmetal

Solute Fraction

0.200

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6277

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.2187

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.483%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4526

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5714

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.428

Family

Cl-rich Multi-Component

Matrix Element

Cl · 0.800

Related Tasks

Related computation task IDs (5)

aaadcqat aaadotfh aaadtglw aaaetkuu aaafyhct

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-665901

Reference Citation

The crystal structure and related material properties of Re(TeCl6)2 were obtained from the Materials Project database (MP-ID: mp-665901, 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_Re(TeCl6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.76787700
_cell_length_b   7.23238240
_cell_length_c   11.30611843
_cell_angle_alpha   108.08222628
_cell_angle_beta   88.41773031
_cell_angle_gamma   116.87240444
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re(TeCl6)2
_chemical_formula_sum   'Re1 Te2 Cl12'
_cell_volume   465.10845590
_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
  Re  Re0  1  0.00000000  0.00000000  0.00000000  1.0
  Te  Te1  1  0.74021500  0.25572700  0.24242500  1.0
  Te  Te2  1  0.25978500  0.74427300  0.75757500  1.0
  Cl  Cl3  1  0.02765700  0.31080700  0.41329000  1.0
  Cl  Cl4  1  0.97234300  0.68919300  0.58671000  1.0
  Cl  Cl5  1  0.57047300  0.43106300  0.29720100  1.0
  Cl  Cl6  1  0.39395500  0.19646700  0.01960000  1.0
  Cl  Cl7  1  0.60604500  0.80353300  0.98040000  1.0
  Cl  Cl8  1  0.01107300  0.96302400  0.80249100  1.0
  Cl  Cl9  1  0.98892700  0.03697600  0.19750900  1.0
  Cl  Cl10  1  0.05456500  0.68009500  0.10174100  1.0
  Cl  Cl11  1  0.94543500  0.31990500  0.89825900  1.0
  Cl  Cl12  1  0.48163300  0.08683400  0.64883700  1.0
  Cl  Cl13  1  0.51836700  0.91316600  0.35116300  1.0
  Cl  Cl14  1  0.42952700  0.56893700  0.70279900  1.0

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