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La12Tl5H2

Alexandria ALEX

Alex-ID: agm003370147 · Space group: C2/m (#12)

Basic Information

Formula
La12Tl5H2
Alex-ID
agm003370147
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
599.01
ų
Cell a
8.9266
Å
Cell b
9.3447
Å
Cell c
9.0732
Å
α angle
112.42
°
β angle
90.00
°
γ angle
118.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La12Tl5H2
La
12.00 · 63.2%
Tl
5.00 · 26.3%
H
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1476
eV/atom
Formation energy
-0.2206
eV/atom
Corrected total energy
-81.6320
eV
Raw total energy
-81.6319
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
24.9054
Total magnetisation
0.0035
μB

Additional Information

Prototype ID

A2B5C12_159_spg12

Decomposition

La2TlH2 La3Tl La5Tl3

Computed at

2022-02-06 23:38:57.758353

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: agm003370147).

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 agm003370147
data_agm003370147
_cell_length_a     8.92659
_cell_length_b     9.34468
_cell_length_c     9.07324
_cell_angle_alpha  112.42099
_cell_angle_beta   90.00000
_cell_angle_gamma  118.53068
_cell_volume       599.01470
_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
  La1 La 0.06924 0.13847 0.22343 1.00000
  La2 La 0.19983 0.75143 0.94984 1.00000
  La3 La 0.55160 0.75143 0.94984 1.00000
  La4 La 0.10083 0.67856 0.33830 1.00000
  La5 La 0.57773 0.67856 0.33830 1.00000
  La6 La 0.48446 0.96891 0.66930 1.00000
  La7 La 0.51554 0.03109 0.33070 1.00000
  La8 La 0.89917 0.32144 0.66170 1.00000
  La9 La 0.42227 0.32144 0.66170 1.00000
  La10 La 0.80017 0.24857 0.05016 1.00000
  La11 La 0.44840 0.24857 0.05016 1.00000
  La12 La 0.93076 0.86153 0.77657 1.00000
  Tl1 Tl 0.27108 0.54217 0.56284 1.00000
  Tl2 Tl 0.19821 0.39642 0.98864 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.80179 0.60358 0.01136 1.00000
  Tl5 Tl 0.72892 0.45783 0.43716 1.00000
  H1 H 0.83724 0.00000 0.00000 1.00000
  H2 H 0.16276 1.00000 1.00000 1.00000
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