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CaTh4Tl15

Alexandria ALEX

Alex-ID: agm056288342 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CaTh4Tl15
Alex-ID
agm056288342
Elements
3
Sites
20
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
564.38
ų
Cell a
4.8273
Å
Cell b
4.8273
Å
Cell c
24.2193
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTh4Tl15
Ca
1.00 · 5.0%
Th
4.00 · 20.0%
Tl
15.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1707
eV/atom
Corrected total energy
-70.5991
eV
Raw total energy
-70.5991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5731
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C15_20_spg47

Decomposition

CaTh4Tl15

Computed at

2024-11-06 23:47:55.698531

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: agm056288342).

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 agm056288342
data_agm056288342
_cell_length_a     4.82730
_cell_length_b     4.82730
_cell_length_c     24.21927
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       564.37680
_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 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.20379 1.00000
  Th2 Th 0.50000 0.50000 0.40017 1.00000
  Th3 Th 0.50000 0.50000 0.59983 1.00000
  Th4 Th 0.50000 0.50000 0.79621 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.00000 0.19987 1.00000
  Tl3 Tl 0.00000 0.00000 0.40018 1.00000
  Tl4 Tl 0.00000 0.00000 0.59982 1.00000
  Tl5 Tl 0.00000 0.00000 0.80013 1.00000
  Tl6 Tl 0.00000 0.50000 0.10035 1.00000
  Tl7 Tl 0.00000 0.50000 0.30106 1.00000
  Tl8 Tl 0.00000 0.50000 0.50000 1.00000
  Tl9 Tl 0.00000 0.50000 0.69894 1.00000
  Tl10 Tl 0.00000 0.50000 0.89965 1.00000
  Tl11 Tl 0.50000 0.00000 0.10035 1.00000
  Tl12 Tl 0.50000 0.00000 0.30106 1.00000
  Tl13 Tl 0.50000 0.00000 0.50000 1.00000
  Tl14 Tl 0.50000 0.00000 0.69894 1.00000
  Tl15 Tl 0.50000 0.00000 0.89965 1.00000
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