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CeTlH3

Alexandria ALEX

Alex-ID: agm071244577 · Space group: P4_332 (#212)

Basic Information

Formula
CeTlH3
Alex-ID
agm071244577
Elements
3
Sites
20
Space group
P4_332 (#212)
Crystal system
cubic
Volume
722.51
ų
Cell a
8.9732
Å
Cell b
8.9732
Å
Cell c
8.9732
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTlH3
Ce
4.00 · 20.0%
Tl
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.9516
eV/atom
Formation energy
0.4605
eV/atom
Corrected total energy
-62.8667
eV
Raw total energy
-62.8667
eV

Electronic Structure

Indirect band gap
0.0921
eV
Direct band gap
0.0997
eV
DOS at Fermi level
21.8591
Total magnetisation
8.0894
μB

Additional Information

Prototype ID

ABC3_4797_spg198

Decomposition

CeH3 Tl

Computed at

2024-10-15 10:14:25.443410

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: agm071244577).

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 agm071244577
data_agm071244577
_cell_length_a     8.97322
_cell_length_b     8.97322
_cell_length_c     8.97322
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       722.51071
_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 0.62500 0.62500 0.62500 1.00000
  Ce2 Ce 0.87500 0.37500 0.12500 1.00000
  Ce3 Ce 0.37500 0.12500 0.87500 1.00000
  Ce4 Ce 0.12500 0.87500 0.37500 1.00000
  Tl1 Tl 0.12500 0.12500 0.12500 1.00000
  Tl2 Tl 0.37500 0.87500 0.62500 1.00000
  Tl3 Tl 0.87500 0.62500 0.37500 1.00000
  Tl4 Tl 0.62500 0.37500 0.87500 1.00000
  H1 H 0.12500 0.70718 0.54282 1.00000
  H2 H 0.37500 0.29282 0.04282 1.00000
  H3 H 0.87500 0.20718 0.95718 1.00000
  H4 H 0.62500 0.79282 0.45718 1.00000
  H5 H 0.54282 0.12500 0.70718 1.00000
  H6 H 0.04282 0.37500 0.29282 1.00000
  H7 H 0.95718 0.87500 0.20718 1.00000
  H8 H 0.45718 0.62500 0.79282 1.00000
  H9 H 0.70718 0.54282 0.12500 1.00000
  H10 H 0.29282 0.04282 0.37500 1.00000
  H11 H 0.20718 0.95718 0.87500 1.00000
  H12 H 0.79282 0.45718 0.62500 1.00000
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