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Li7Ca3Tl4

Alexandria ALEX

Alex-ID: agm005702722 · Space group: C2/m (#12)

Basic Information

Formula
Li7Ca3Tl4
Alex-ID
agm005702722
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
333.07
ų
Cell a
4.9864
Å
Cell b
8.8653
Å
Cell c
8.8607
Å
α angle
64.37
°
β angle
73.66
°
γ angle
73.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li7Ca3Tl4
Li
7.00 · 50.0%
Ca
3.00 · 21.4%
Tl
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0335
eV/atom
Formation energy
-0.2414
eV/atom
Corrected total energy
-32.2471
eV
Raw total energy
-32.2471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

LiCa6Tl5 Li13Tl3

Computed at

2023-06-29 16:43:30.128154

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: agm005702722).

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 agm005702722
data_agm005702722
_cell_length_a     4.98639
_cell_length_b     8.86531
_cell_length_c     8.86065
_cell_angle_alpha  64.36623
_cell_angle_beta   73.65751
_cell_angle_gamma  73.66634
_cell_volume       333.06521
_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 0.33489 0.81334 0.51689 1.00000
  Li2 Li 0.50640 0.17100 0.81620 1.00000
  Li3 Li 0.86007 0.34135 0.93850 1.00000
  Li4 Li 0.66511 0.18666 0.48311 1.00000
  Li5 Li 0.13993 0.65865 0.06150 1.00000
  Li6 Li 0.00000 0.00000 0.00000 1.00000
  Li7 Li 0.49360 0.82900 0.18380 1.00000
  Ca1 Ca 0.28266 0.21527 0.21941 1.00000
  Ca2 Ca 0.71734 0.78473 0.78059 1.00000
  Ca3 Ca 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.65446 0.49539 0.19570 1.00000
  Tl2 Tl 0.34554 0.50461 0.80430 1.00000
  Tl3 Tl 0.86776 0.92660 0.33788 1.00000
  Tl4 Tl 0.13224 0.07340 0.66212 1.00000
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