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HEAS Data Platform · Materials Science Database

CaLa5Al2Tl

Alexandria ALEX

Alex-ID: agm005146910 · Space group: P4/mbm (#127)

Basic Information

Formula
CaLa5Al2Tl
Alex-ID
agm005146910
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
612.36
ų
Cell a
10.0120
Å
Cell b
7.8206
Å
Cell c
7.8206
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLa5Al2Tl
Ca
2.00 · 11.1%
La
10.00 · 55.6%
Al
4.00 · 22.2%
Tl
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1297
eV/atom
Formation energy
-0.1863
eV/atom
Corrected total energy
-76.3459
eV
Raw total energy
-76.3459
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
21.5099
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

ABC2D5_203_spg127

Decomposition

CaLaTl LaAl La

Computed at

2023-01-06 13:15:34.248091

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: agm005146910).

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 agm005146910
data_agm005146910
_cell_length_a     10.01197
_cell_length_b     7.82064
_cell_length_c     7.82064
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       612.35681
_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
  Ca1 Ca 0.00000 0.50000 0.50000 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  La1 La 0.50000 0.50000 0.50000 1.00000
  La2 La 0.50000 0.00000 0.00000 1.00000
  La3 La 0.26308 0.18952 0.68952 1.00000
  La4 La 0.26308 0.81048 0.31048 1.00000
  La5 La 0.26308 0.31048 0.18952 1.00000
  La6 La 0.26308 0.68952 0.81048 1.00000
  La7 La 0.73692 0.18952 0.68952 1.00000
  La8 La 0.73692 0.68952 0.81048 1.00000
  La9 La 0.73692 0.81048 0.31048 1.00000
  La10 La 0.73692 0.31048 0.18952 1.00000
  Al1 Al 0.50000 0.61418 0.11418 1.00000
  Al2 Al 0.50000 0.11418 0.38582 1.00000
  Al3 Al 0.50000 0.88582 0.61418 1.00000
  Al4 Al 0.50000 0.38582 0.88582 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
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