TlBi2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30469 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

TlBi2

MP-ID

mp-30469

Elements

Sites

Density

10.7895

g/cm³

Volume

95.78

Å³

Cell a

5.7087

Cell b

5.7087

Cell c

3.3938

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

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 20)

2θ	d (Å)	I	hkl
26.26	3.3938	6.3	(0,0,0,1)
31.34	2.8543	100.0	(2,-1,-1,0)
31.99	2.7980	83.3	(1,0,-1,1)
41.33	2.1844	11.8	(2,-1,-1,1)
45.39	1.9981	32.4	(2,0,-2,1)
54.04	1.6969	7.4	(0,0,0,2)
55.78	1.6480	6.8	(0,3,-3,0)
55.78	1.6480	13.5	(3,0,-3,0)
56.19	1.6369	34.8	(3,-1,-2,1)
62.67	1.4824	3.6	(3,0,-3,1)
63.81	1.4586	27.4	(2,-1,-1,2)
65.39	1.4272	8.5	(2,2,-4,0)
65.39	1.4272	4.2	(4,-2,-2,0)
71.75	1.3156	1.7	(2,2,-4,1)
74.66	1.2713	10.3	(3,1,-4,1)
74.66	1.2713	5.1	(4,-1,-3,1)
81.40	1.1822	14.3	(3,0,-3,2)
83.18	1.1613	5.9	(4,0,-4,1)
88.71	1.1028	5.2	(1,0,-1,3)
89.79	1.0922	11.8	(4,-2,-2,2)

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Energy Properties

Formation Energy/atom

0.01530

eV/atom

Energy/atom

-56.71265

eV/atom

Energy above Hull

0.0297

eV/atom

Uncorrected Energy

-56.7127

eV/atom

Volume/atom

31.93

Å³

c/a Ratio

0.5945

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

K_VRH

40.558

GPa

G_VRH

12.030

GPa

Young's Modulus E

32.843

GPa

Poisson Ratio ν

0.365

Pugh Ratio K/G

3.371

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

0.981

Lame λ

32.538

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Bi · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.603

Family

Binary Alloy

Matrix Element

Bi · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.9810

Homogeneous Poisson ν

0.3650

Debye Temperature

111.6

Sound Velocity

1,189.6

m/s

Homogeneity

0.3650

Related Tasks

Related computation task IDs (5)

aaacilln aaadqxli aaaegvsz aaaeumvj aaafxhjk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30469

Reference Citation

The crystal structure and related material properties of TlBi2 were obtained from the Materials Project database (MP-ID: mp-30469, 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_TlBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.70866427
_cell_length_b   5.70866474
_cell_length_c   3.39375558
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999724
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlBi2
_chemical_formula_sum   'Tl1 Bi2'
_cell_volume   95.78119374
_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  0.00000000  0.00000000  -0.00000000  1.0
  Bi  Bi1  1  0.66666700  0.33333300  0.50000000  1.0
  Bi  Bi2  1  0.33333300  0.66666700  0.50000000  1.0

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