Tc(Br3O)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079026 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Tc(Br3O)2

MP-ID

mp-1079026

Elements

Sites

Density

4.1084

g/cm³

Volume

246.32

Å³

Cell a

7.0362

Cell b

7.0362

Cell c

7.0362

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 24)

2θ	d (Å)	I	hkl
15.42	5.7450	34.3	(1,1,1)
17.83	4.9754	80.8	(1,1,0)
25.32	3.5181	1.0	(2,1,1)
29.78	3.0003	16.6	(2,2,1)
31.14	2.8725	92.8	(2,2,2)
36.11	2.4877	100.0	(2,2,0)
39.47	2.2829	6.0	(3,2,2)
40.54	2.2250	39.7	(3,2,1)
47.48	1.9150	7.6	(3,3,3)
51.99	1.7591	67.5	(4,2,2)
54.56	1.6820	7.2	(4,3,2)
55.40	1.6585	20.1	(4,3,3)
61.07	1.5175	2.1	(4,4,3)
61.85	1.5001	35.7	(4,4,2)
64.93	1.4363	22.5	(4,4,4)
67.18	1.3934	4.0	(5,2,2)
67.93	1.3799	8.9	(5,3,2)
73.04	1.2955	3.2	(5,4,4)
76.60	1.2438	10.4	(4,4,0)
79.41	1.2067	11.6	(5,5,4)
84.28	1.1490	2.2	(6,4,3)
84.97	1.1414	14.9	(6,4,4)
87.73	1.1125	30.4	(6,4,2)
89.79	1.0922	2.4	(6,5,4)

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Energy Properties

Formation Energy/atom

0.54464

eV/atom

Energy/atom

-2.79739

eV/atom

Energy above Hull

1.2288

eV/atom

Uncorrected Energy

-2.6447

eV/atom

Volume/atom

27.37

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0106

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Br · 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

23.650%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4194

smaller = more stable mixing

VEC

4.778

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

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.352

Family

Br-rich Multi-Component

Matrix Element

Br · 0.667

Related Tasks

Related computation task IDs (5)

aaaddqtv aaadndfc aaadstlt aaaeubrp aaafcpis

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079026

Reference Citation

The crystal structure and related material properties of Tc(Br3O)2 were obtained from the Materials Project database (MP-ID: mp-1079026, 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_Tc(Br3O)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.03620320
_cell_length_b   7.03620320
_cell_length_c   7.03620320
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc(Br3O)2
_chemical_formula_sum   'Tc1 Br6 O2'
_cell_volume   246.32025315
_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
  Tc  Tc0  1  0.00000000  0.00000000  0.00000000  1.0
  Br  Br1  1  0.75271400  0.75271400  0.24728600  1.0
  Br  Br2  1  0.24728600  0.75271400  0.24728600  1.0
  Br  Br3  1  0.75271400  0.24728600  0.24728600  1.0
  Br  Br4  1  0.24728600  0.24728600  0.75271400  1.0
  Br  Br5  1  0.75271400  0.24728600  0.75271400  1.0
  Br  Br6  1  0.24728600  0.75271400  0.75271400  1.0
  O  O7  1  0.75000000  0.75000000  0.75000000  1.0
  O  O8  1  0.25000000  0.25000000  0.25000000  1.0

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