Tl3Bi

Traditional Materials TRA

MP-ID: mp-1006059 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Tl3Bi

MP-ID

mp-1006059

Elements

Sites

Density

10.6742

g/cm³

Volume

255.79

Å³

Cell a

7.4708

Cell b

7.4707

Cell c

5.2914

α Angle

90.01

β Angle

89.99

γ Angle

119.99

Space Group

P6_3/mmc

Point Group

6/mmm

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
27.57	3.2354	42.2	(2,0,-2,0)
27.57	3.2353	42.1	(0,2,-2,0)
27.58	3.2347	42.6	(2,-2,0,0)
32.43	2.7605	84.0	(2,0,-2,1)
32.43	2.7604	84.0	(0,2,-2,-1)
32.44	2.7602	83.7	(2,-2,0,1)
32.44	2.7601	84.0	(0,2,-2,1)
32.44	2.7601	84.0	(2,0,-2,-1)
32.44	2.7596	83.7	(2,-2,0,-1)
33.88	2.6457	100.0	(0,0,0,2)
44.22	2.0483	12.1	(2,0,-2,2)
44.22	2.0482	12.2	(2,-2,0,2)
44.22	2.0482	12.1	(0,2,-2,-2)
44.23	2.0480	12.1	(0,2,-2,2)
44.23	2.0480	12.1	(2,0,-2,-2)
44.23	2.0477	12.2	(2,-2,0,-2)
48.75	1.8680	36.6	(2,2,-4,0)
48.76	1.8677	36.6	(4,-2,-2,0)
48.76	1.8677	36.6	(2,-4,2,0)
56.92	1.6177	5.8	(4,0,-4,0)
56.92	1.6177	5.8	(0,4,-4,0)
56.93	1.6174	5.7	(4,-4,0,0)
59.71	1.5487	15.1	(2,-2,0,3)
59.71	1.5487	15.2	(2,0,-2,3)

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Energy Properties

Formation Energy/atom

-0.03246

eV/atom

Energy/atom

-54.54251

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-54.5425

eV/atom

Volume/atom

31.97

Å³

c/a Ratio

0.7083

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

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

0.721

Family

Binary Alloy

Matrix Element

Tl · 0.750

Related Tasks

Related computation task IDs (5)

aaadqeis aaadupqq aaaelfla aaaepmky aaafazss

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1006059

Reference Citation

The crystal structure and related material properties of Tl3Bi were obtained from the Materials Project database (MP-ID: mp-1006059, 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_Tl3Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.47076732
_cell_length_b   7.47064610
_cell_length_c   5.29144004
_cell_angle_alpha   90.01250106
_cell_angle_beta   89.98629955
_cell_angle_gamma   119.98747013
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl3Bi
_chemical_formula_sum   'Tl6 Bi2'
_cell_volume   255.78948602
_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
  Tl  Tl0  1  0.16892565  0.33807457  0.25005200  1.0
  Tl  Tl1  1  0.66194788  0.83107669  0.25006716  1.0
  Tl  Tl2  1  0.16884808  0.83115166  0.24988685  1.0
  Tl  Tl3  1  0.83109353  0.66190465  0.74991139  1.0
  Tl  Tl4  1  0.33806543  0.16892213  0.74993598  1.0
  Tl  Tl5  1  0.83111859  0.16887849  0.75013479  1.0
  Bi  Bi6  1  0.33337445  0.66662425  0.75001162  1.0
  Bi  Bi7  1  0.66662539  0.33337056  0.24999921  1.0

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