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Li2TlBi

Elasticity Data ELA

MP-ID: mp-865713 · Space group: Fm-3m (#225)

Basic Information

Formula
Li2TlBi
MP-ID
mp-865713
Elements
3
Sites
4
Density
7.7526
g/cm³
Volume
91.51
ų
Cell a
5.0582
Å
Cell b
5.0582
Å
Cell c
5.0582
Å
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
Cubic F
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 9)
2θd (Å)Ihkl
24.89 3.5767 100.0 (1,1,0)
35.49 2.5291 90.3 (2,1,1)
43.84 2.0650 30.6 (2,2,2)
51.07 1.7884 16.4 (2,2,0)
57.63 1.5996 41.6 (3,2,1)
63.74 1.4602 34.2 (3,3,2)
75.13 1.2646 10.7 (4,2,2)
80.57 1.1922 20.6 (4,3,3)
85.94 1.1311 15.7 (4,3,1)
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Energy Properties

Formation Energy/atom
-0.42485
eV/atom
Energy/atom
-29.53860
eV/atom
Energy above Hull
0.0045
eV/atom
Uncorrected Energy
-29.5386
eV/atom
Volume/atom
22.88
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.027
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
30.009
GPa
GVRH
22.827
GPa
Young's Modulus E
54.629
GPa
Poisson Ratio ν
0.197
Pugh Ratio K/G
1.315
Vickers Hardness Est.
6.052
GPa
Ductility
Ductile
Anisotropy
0.228
Lame λ
14.791
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.500
Element Family
Alkali-AlkEarth
Solute Fraction
0.500
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2280
Homogeneous Poisson ν
0.1970
Debye Temperature
198.5
K
Sound Velocity
1,893.7
m/s
Homogeneity
0.1970

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-865713
Reference Citation

The crystal structure and related material properties of Li2TlBi were obtained from the Materials Project database (MP-ID: mp-865713, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Li2TlBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05822459
_cell_length_b   5.05822459
_cell_length_c   5.05822459
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TlBi
_chemical_formula_sum   'Li2 Tl1 Bi1'
_cell_volume   91.51227000
_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
  Li  Li0  1  0.00000000  0.00000000  0.00000000  1.0
  Li  Li1  1  0.49999900  0.49999900  0.49999900  1.0
  Tl  Tl2  1  0.75000000  0.75000000  0.75000000  1.0
  Bi  Bi3  1  0.24999900  0.24999900  0.24999900  1.0
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