Tl3Br

Traditional Materials TRA

MP-ID: mp-979268 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Tl3Br

MP-ID

mp-979268

Elements

Sites

Density

8.6780

g/cm³

Volume

132.62

Å³

Cell a

6.7294

Cell b

6.7294

Cell c

6.7294

α Angle

138.46

β Angle

138.46

γ Angle

60.20

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
15.22	5.8220	3.7	(1,1,-1)
20.11	4.4161	7.9	(1,0,0)
26.41	3.3748	2.1	(0,0,1)
29.67	3.0113	3.2	(2,1,-1)
30.62	2.9197	100.0	(1,1,0)
30.71	2.9110	24.8	(2,2,-2)
37.70	2.3863	28.8	(1,-1,1)
40.87	2.2081	1.4	(2,0,0)
40.94	2.2043	1.4	(2,2,-1)
43.09	2.0994	2.4	(1,0,1)
43.23	2.0929	1.2	(3,2,-2)
48.69	1.8703	1.7	(2,1,0)
49.38	1.8455	26.9	(3,1,-1)
54.37	1.6874	10.1	(0,0,2)
54.55	1.6823	20.1	(3,3,-2)
58.67	1.5735	1.0	(3,2,-1)
63.70	1.4610	25.3	(2,0,1)
63.75	1.4599	12.6	(2,2,0)
63.97	1.4555	3.1	(4,4,-4)
76.69	1.2426	7.5	(5,3,-3)
80.50	1.1932	3.3	(2,-2,2)
80.64	1.1914	13.2	(4,2,-1)
88.53	1.1045	5.4	(1,1,2)
88.58	1.1040	5.4	(4,0,0)

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Energy Properties

Formation Energy/atom

-0.42463

eV/atom

Energy/atom

-2.61247

eV/atom

Energy above Hull

0.1509

eV/atom

Uncorrected Energy

-2.4790

eV/atom

Volume/atom

33.15

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

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

Tl · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.541

Family

Binary Alloy

Matrix Element

Tl · 0.750

Related Tasks

Related computation task IDs (5)

aaadcaqe aaadolnu aaadutvu aaaeptsn aaafboex

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-979268

Reference Citation

The crystal structure and related material properties of Tl3Br were obtained from the Materials Project database (MP-ID: mp-979268, 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

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Raw CIF Data

# generated using pymatgen
data_Tl3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.72939029
_cell_length_b   6.72939029
_cell_length_c   6.72939029
_cell_angle_alpha   138.46029427
_cell_angle_beta   138.46029427
_cell_angle_gamma   60.19876296
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl3Br
_chemical_formula_sum   'Tl3 Br1'
_cell_volume   132.61611017
_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
  Tl  Tl0  1  0.75000000  0.25000000  0.50000000  1.0
  Tl  Tl1  1  0.25000000  0.75000000  0.50000000  1.0
  Tl  Tl2  1  0.50000000  0.50000000  0.00000000  1.0
  Br  Br3  1  0.00000000  0.00000000  0.00000000  1.0

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