ReTc(SnO3)2

High-Entropy Materials HEA

MP-ID: mp-1078950 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

ReTc(SnO3)2

MP-ID

mp-1078950

Elements

Sites

Density

7.9937

g/cm³

Volume

128.30

Å³

Cell a

5.6613

Cell b

5.6613

Cell c

5.6613

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

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 12)

2θ	d (Å)	I	hkl
19.20	4.6224	6.4	(1,1,1)
22.21	4.0031	3.2	(1,1,0)
31.61	2.8306	100.0	(2,1,1)
37.25	2.4140	3.6	(2,2,1)
45.31	2.0016	29.4	(2,2,0)
49.63	1.8368	1.5	(3,2,2)
56.29	1.6343	40.8	(3,3,2)
60.04	1.5408	1.4	(3,3,3)
66.01	1.4153	18.4	(4,2,2)
69.45	1.3533	1.4	(4,3,2)
75.03	1.2659	18.1	(4,3,1)
83.69	1.1556	6.4	(4,4,4)

Get direct link

Energy Properties

Formation Energy/atom

-1.49434

eV/atom

Energy/atom

-7.54591

eV/atom

Energy above Hull

0.3395

eV/atom

Uncorrected Energy

-7.1337

eV/atom

Volume/atom

12.83

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0014

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

4.8122

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.093%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7400

smaller = more stable mixing

VEC

4.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.360

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadohvb aaadvqwr aaaefyms aaaeqecu aaafbdka

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078950

Reference Citation

The crystal structure and related material properties of ReTc(SnO3)2 were obtained from the Materials Project database (MP-ID: mp-1078950, 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_ReTc(SnO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66127367
_cell_length_b   5.66127367
_cell_length_c   5.66127367
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReTc(SnO3)2
_chemical_formula_sum   'Re1 Tc1 Sn2 O6'
_cell_volume   128.30023444
_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  0.50000000  0.50000000  0.50000000  1.0
  Tc  Tc1  1  0.00000000  0.00000000  0.00000000  1.0
  Sn  Sn2  1  0.25000000  0.25000000  0.25000000  1.0
  Sn  Sn3  1  0.75000000  0.75000000  0.75000000  1.0
  O  O4  1  0.74583700  0.74583700  0.25416300  1.0
  O  O5  1  0.25416300  0.25416300  0.74583700  1.0
  O  O6  1  0.25416300  0.74583700  0.74583700  1.0
  O  O7  1  0.74583700  0.25416300  0.25416300  1.0
  O  O8  1  0.25416300  0.74583700  0.25416300  1.0
  O  O9  1  0.74583700  0.25416300  0.74583700  1.0

Get direct link