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Li4Ca8Tl

Alexandria ALEX

Alex-ID: agm098080751 · Space group: P1 (#1)

Basic Information

Formula
Li4Ca8Tl
Alex-ID
agm098080751
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
450.32
ų
Cell a
3.9840
Å
Cell b
11.5786
Å
Cell c
11.0328
Å
α angle
62.45
°
β angle
90.55
°
γ angle
87.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Ca8Tl
Li
4.00 · 30.8%
Ca
8.00 · 61.5%
Tl
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0960
eV/atom
Formation energy
0.0021
eV/atom
Corrected total energy
-26.0111
eV
Raw total energy
-26.0111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9828
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1504_spg8

Decomposition

Li2Ca LiCa2Tl Ca

Computed at

2025-06-16 09:30:45

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: agm098080751).

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 agm098080751
data_agm098080751
_cell_length_a     3.98404
_cell_length_b     11.57856
_cell_length_c     11.03283
_cell_angle_alpha  62.44735
_cell_angle_beta   90.55360
_cell_angle_gamma  87.09659
_cell_volume       450.32397
_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 0.89934 0.87288 0.06004 1.00000
  Li2 Li 0.99304 0.52324 0.99724 1.00000
  Li3 Li 0.02872 0.51083 0.48490 1.00000
  Li4 Li 0.84534 0.00217 0.49928 1.00000
  Ca1 Ca 0.83575 0.17815 0.12663 1.00000
  Ca2 Ca 0.53862 0.60781 0.19952 1.00000
  Ca3 Ca 0.81540 0.68572 0.64923 1.00000
  Ca4 Ca 0.83242 0.17477 0.70011 1.00000
  Ca5 Ca 0.34504 0.86533 0.31770 1.00000
  Ca6 Ca 0.28808 0.27346 0.36546 1.00000
  Ca7 Ca 0.36362 0.38414 0.81305 1.00000
  Ca8 Ca 0.35419 0.85632 0.81876 1.00000
  Tl1 Tl 0.36044 0.06518 0.96807 1.00000
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