Navigation

HEAS Data Platform · Materials Science Database

AcLa2(TlCd)2

Alexandria ALEX

Alex-ID: agm004548822 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
AcLa2(TlCd)2
Alex-ID
agm004548822
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
212.56
ų
Cell a
5.0369
Å
Cell b
5.0369
Å
Cell c
10.1018
Å
α angle
75.56
°
β angle
75.56
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa2(TlCd)2
Ac
1.00 · 14.3%
La
2.00 · 28.6%
Tl
2.00 · 28.6%
Cd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1366
eV/atom
Formation energy
-0.2494
eV/atom
Corrected total energy
-22.2891
eV
Raw total energy
-22.2891
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3432
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

AcCd2 LaTl

Computed at

2022-06-22 01:44:34.183191

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: agm004548822).

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 agm004548822
data_agm004548822
_cell_length_a     5.03694
_cell_length_b     5.03694
_cell_length_c     10.10183
_cell_angle_alpha  75.56342
_cell_angle_beta   75.56342
_cell_angle_gamma  60.00000
_cell_volume       212.55897
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  La1 La 0.14048 0.14048 0.57857 1.00000
  La2 La 0.85952 0.85952 0.42143 1.00000
  Tl1 Tl 0.73343 0.73343 0.79972 1.00000
  Tl2 Tl 0.26657 0.26657 0.20028 1.00000
  Cd1 Cd 0.57489 0.57489 0.27533 1.00000
  Cd2 Cd 0.42511 0.42511 0.72467 1.00000
Get direct link