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Ce2TlH3

Alexandria ALEX

Alex-ID: agm005808015 · Space group: Immm (#71)

Basic Information

Formula
Ce2TlH3
Alex-ID
agm005808015
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
191.84
ų
Cell a
3.9884
Å
Cell b
8.1137
Å
Cell c
8.1152
Å
α angle
49.35
°
β angle
75.77
°
γ angle
75.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2TlH3
Ce
4.00 · 33.3%
Tl
2.00 · 16.7%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0920
eV/atom
Formation energy
-0.4268
eV/atom
Corrected total energy
-53.0285
eV
Raw total energy
-53.0285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
17.2079
Total magnetisation
2.9995
μB

Additional Information

Prototype ID

AB2C3_1660_spg71

Decomposition

Ce2TlH2 CeTl3 CeH2

Computed at

2023-07-10 01:16:26.045671

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: agm005808015).

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 agm005808015
data_agm005808015
_cell_length_a     3.98845
_cell_length_b     8.11375
_cell_length_c     8.11518
_cell_angle_alpha  49.35469
_cell_angle_beta   75.77444
_cell_angle_gamma  75.77188
_cell_volume       191.83613
_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 0.50002 0.30331 0.69664 1.00000
  Ce2 Ce 0.49998 0.69669 0.30336 1.00000
  Ce3 Ce 0.77939 0.72054 0.72067 1.00000
  Ce4 Ce 0.22061 0.27946 0.27933 1.00000
  Tl1 Tl 0.89231 0.10777 0.10761 1.00000
  Tl2 Tl 0.10769 0.89223 0.89239 1.00000
  H1 H 0.31744 0.49338 0.87173 1.00000
  H2 H 0.93751 0.56196 0.56303 1.00000
  H3 H 0.68214 0.12899 0.50673 1.00000
  H4 H 0.31786 0.87101 0.49327 1.00000
  H5 H 0.06249 0.43804 0.43697 1.00000
  H6 H 0.68256 0.50662 0.12827 1.00000
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