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CaTb2Tl3

Alexandria ALEX

Alex-ID: agm015998317 · Space group: Imma (#74)

Basic Information

Formula
CaTb2Tl3
Alex-ID
agm015998317
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
337.87
ų
Cell a
9.4064
Å
Cell b
9.4064
Å
Cell c
9.4064
Å
α angle
146.64
°
β angle
131.85
°
γ angle
59.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTb2Tl3
Ca
2.00 · 16.7%
Tb
4.00 · 33.3%
Tl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0102
eV/atom
Formation energy
-0.3763
eV/atom
Corrected total energy
-41.2468
eV
Raw total energy
-41.2468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
9.5617
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

CaTbTl2 TbTl

Computed at

2025-04-15 04:38:55

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: agm015998317).

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 agm015998317
data_agm015998317
_cell_length_a     9.40643
_cell_length_b     9.40643
_cell_length_c     9.40643
_cell_angle_alpha  146.63783
_cell_angle_beta   131.85066
_cell_angle_gamma  59.84092
_cell_volume       337.86511
_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 0.07931 0.32931 0.75000 1.00000
  Ca2 Ca 0.92069 0.67069 0.25000 1.00000
  Tb1 Tb 0.41483 0.66483 0.75000 1.00000
  Tb2 Tb 0.75589 0.00589 0.75000 1.00000
  Tb3 Tb 0.58517 0.33517 0.25000 1.00000
  Tb4 Tb 0.24411 0.99411 0.25000 1.00000
  Tl1 Tl 0.17360 0.16543 0.00817 1.00000
  Tl2 Tl 0.34273 0.83457 0.50817 1.00000
  Tl3 Tl 0.50000 0.50000 0.00000 1.00000
  Tl4 Tl 0.82640 0.83457 0.99183 1.00000
  Tl5 Tl 0.00000 0.50000 0.50000 1.00000
  Tl6 Tl 0.65727 0.16543 0.49183 1.00000
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