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Li2CaScTl2

Alexandria ALEX

Alex-ID: agm050582989 · Space group: P-3m1 (#164)

Basic Information

Formula
Li2CaScTl2
Alex-ID
agm050582989
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
141.76
ų
Cell a
4.8104
Å
Cell b
4.8104
Å
Cell c
7.0739
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2CaScTl2
Li
2.00 · 33.3%
Ca
1.00 · 16.7%
Sc
1.00 · 16.7%
Tl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
-0.2775
eV/atom
Corrected total energy
-18.5587
eV
Raw total energy
-18.5587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5895
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_308_spg164

Decomposition

LiSc5Tl3 Li13Tl3 LiCa6Tl5 Li8Tl3

Computed at

2025-04-15 19:17:57

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: agm050582989).

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 agm050582989
data_agm050582989
_cell_length_a     4.81044
_cell_length_b     4.81044
_cell_length_c     7.07387
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       141.76130
_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 0.33333 0.66667 0.28122 1.00000
  Li2 Li 0.66667 0.33333 0.71878 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.33333 0.66667 0.70592 1.00000
  Tl2 Tl 0.66667 0.33333 0.29408 1.00000
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