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Li4Ca3Tl4

Alexandria ALEX

Alex-ID: agm005696772 · Space group: Immm (#71)

Basic Information

Formula
Li4Ca3Tl4
Alex-ID
agm005696772
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
280.12
ų
Cell a
3.5835
Å
Cell b
4.9655
Å
Cell c
16.0378
Å
α angle
81.09
°
β angle
83.60
°
γ angle
90.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Ca3Tl4
Li
4.00 · 36.4%
Ca
3.00 · 27.3%
Tl
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0473
eV/atom
Formation energy
-0.2785
eV/atom
Corrected total energy
-26.1900
eV
Raw total energy
-26.1900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
8.2777
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

LiCa6Tl5 Li8Tl3 CaTl

Computed at

2023-07-02 00:54:25.603847

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005696772).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005696772
data_agm005696772
_cell_length_a     3.58347
_cell_length_b     4.96553
_cell_length_c     16.03783
_cell_angle_alpha  81.09014
_cell_angle_beta   83.60461
_cell_angle_gamma  90.10919
_cell_volume       280.12263
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Li1 Li 0.59381 0.09414 0.81251 1.00000
  Li2 Li 0.26084 0.26009 0.47919 1.00000
  Li3 Li 0.73919 0.73993 0.52081 1.00000
  Li4 Li 0.40622 0.90589 0.18749 1.00000
  Ca1 Ca 0.14338 0.64335 0.71422 1.00000
  Ca2 Ca 0.85664 0.35667 0.28579 1.00000
  Ca3 Ca 0.00002 0.00002 1.00000 1.00000
  Tl1 Tl 0.55115 0.55096 0.89809 1.00000
  Tl2 Tl 0.44889 0.44908 0.10189 1.00000
  Tl3 Tl 0.31311 0.81387 0.37144 1.00000
  Tl4 Tl 0.68690 0.18614 0.62858 1.00000
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