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Li2Ac(TlCd)2

Alexandria ALEX

Alex-ID: agm024308360 · Space group: C2/m (#12)

Basic Information

Formula
Li2Ac(TlCd)2
Alex-ID
agm024308360
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
178.31
ų
Cell a
4.8792
Å
Cell b
4.8792
Å
Cell c
9.1081
Å
α angle
73.05
°
β angle
106.95
°
γ angle
119.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ac(TlCd)2
Li
2.00 · 28.6%
Ac
1.00 · 14.3%
Tl
2.00 · 28.6%
Cd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
-0.2586
eV/atom
Corrected total energy
-16.3258
eV
Raw total energy
-16.3258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4198
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_74_spg12

Decomposition

AcTl3 Ac3Tl5 Ac3Cd11 Li4TlCd3

Computed at

2025-05-05 03:59:36

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: agm024308360).

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 agm024308360
data_agm024308360
_cell_length_a     4.87918
_cell_length_b     4.87918
_cell_length_c     9.10806
_cell_angle_alpha  73.04512
_cell_angle_beta   106.95488
_cell_angle_gamma  119.08677
_cell_volume       178.31193
_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 0.14776 0.85224 0.43155 1.00000
  Li2 Li 0.85224 0.14776 0.56845 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.74489 0.25511 0.22556 1.00000
  Tl2 Tl 0.25511 0.74489 0.77444 1.00000
  Cd1 Cd 0.55399 0.44601 0.67342 1.00000
  Cd2 Cd 0.44601 0.55399 0.32658 1.00000
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