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Ca4La2Tl3H2

Alexandria ALEX

Alex-ID: agm006258802 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca4La2Tl3H2
Alex-ID
agm006258802
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
306.33
ų
Cell a
12.9420
Å
Cell b
12.9420
Å
Cell c
12.9420
Å
α angle
157.91
°
β angle
157.91
°
γ angle
31.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4La2Tl3H2
Ca
4.00 · 36.4%
La
2.00 · 18.2%
Tl
3.00 · 27.3%
H
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0985
eV/atom
Formation energy
-0.3849
eV/atom
Corrected total energy
-35.6757
eV
Raw total energy
-35.6757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4634
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_37_spg139

Decomposition

CaLaTl Ca2Tl CaTl LaH2

Computed at

2024-02-19 16:01:37

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: agm006258802).

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 agm006258802
data_agm006258802
_cell_length_a     12.94197
_cell_length_b     12.94197
_cell_length_c     12.94197
_cell_angle_alpha  157.91049
_cell_angle_beta   157.91049
_cell_angle_gamma  31.43910
_cell_volume       306.32875
_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
  Ca1 Ca 0.41827 0.91827 0.50000 1.00000
  Ca2 Ca 0.91827 0.41827 0.50000 1.00000
  Ca3 Ca 0.08173 0.58173 0.50000 1.00000
  Ca4 Ca 0.58173 0.08173 0.50000 1.00000
  La1 La 0.29891 0.29891 0.00000 1.00000
  La2 La 0.70109 0.70109 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.16945 0.16945 0.00000 1.00000
  Tl3 Tl 0.83055 0.83055 0.00000 1.00000
  H1 H 0.39869 0.39869 0.00000 1.00000
  H2 H 0.60131 0.60131 0.00000 1.00000
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