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Ce3Tl2H9

Alexandria ALEX

Alex-ID: agm006198539 · Space group: P-3m1 (#164)

Basic Information

Formula
Ce3Tl2H9
Alex-ID
agm006198539
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
189.94
ų
Cell a
4.5478
Å
Cell b
4.5480
Å
Cell c
10.6035
Å
α angle
90.01
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Tl2H9
Tl
2.00 · 14.3%
Ce
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.2442
eV/atom
Formation energy
-0.2819
eV/atom
Corrected total energy
-55.6379
eV
Raw total energy
-55.6379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
15.6450
Total magnetisation
1.4269
μB

Additional Information

Prototype ID

A2B3C9_445_spg164

Decomposition

CeH3 Tl

Computed at

2024-02-06 14:21:30

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: agm006198539).

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 agm006198539
data_agm006198539
_cell_length_a     4.54780
_cell_length_b     4.54797
_cell_length_c     10.60353
_cell_angle_alpha  90.00664
_cell_angle_beta   89.99770
_cell_angle_gamma  119.99845
_cell_volume       189.93569
_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
  Tl1 Tl 0.33335 0.66672 0.58038 1.00000
  Tl2 Tl 0.66663 0.33326 0.42005 1.00000
  Ce1 Ce 0.33334 0.66673 0.20374 1.00000
  Ce2 Ce 0.00000 0.00000 0.99998 1.00000
  Ce3 Ce 0.66666 0.33327 0.79640 1.00000
  H1 H 0.84453 0.68911 0.17774 1.00000
  H2 H 0.84449 0.15556 0.17774 1.00000
  H3 H 0.50003 0.00005 0.99990 1.00000
  H4 H 0.15551 0.84444 0.82218 1.00000
  H5 H 0.68899 0.84445 0.82217 1.00000
  H6 H 0.31101 0.15555 0.17775 1.00000
  H7 H 0.15547 0.31090 0.82217 1.00000
  H8 H 0.99994 0.49997 0.99990 1.00000
  H9 H 0.50003 0.49998 0.99990 1.00000
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