Navigation

HEAS Data Platform · Materials Science Database

Ce2ThTl3

Alexandria ALEX

Alex-ID: agm034858041 · Space group: Cmmm (#65)

Basic Information

Formula
Ce2ThTl3
Alex-ID
agm034858041
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
175.57
ų
Cell a
9.3519
Å
Cell b
9.3519
Å
Cell c
3.3464
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2ThTl3
Ce
2.00 · 33.3%
Th
1.00 · 16.7%
Tl
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0316
eV/atom
Formation energy
-0.1800
eV/atom
Corrected total energy
-27.4690
eV
Raw total energy
-27.4690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
14.0635
Total magnetisation
2.6694
μB

Additional Information

Prototype ID

AB2C3_4683_spg1

Decomposition

ThTl CeTl

Computed at

2025-04-13 15:41:30

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: agm034858041).

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 agm034858041
data_agm034858041
_cell_length_a     9.35192
_cell_length_b     9.35192
_cell_length_c     3.34639
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.13768
_cell_volume       175.57123
_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
  Ce1 Ce 0.83383 0.16617 0.50000 1.00000
  Ce2 Ce 0.16617 0.83383 0.50000 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.33198 0.66802 0.00000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Tl3 Tl 0.66802 0.33198 0.00000 1.00000
Get direct link