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La2TlZn5

Alexandria ALEX

Alex-ID: agm005993452 · Space group: Cmcm (#63)

Basic Information

Formula
La2TlZn5
Alex-ID
agm005993452
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
356.41
ų
Cell a
4.5796
Å
Cell b
8.7606
Å
Cell c
9.2036
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2TlZn5
La
4.00 · 25.0%
Tl
2.00 · 12.5%
Zn
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
-0.3319
eV/atom
Corrected total energy
-42.5347
eV
Raw total energy
-42.5347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
12.4237
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_146_spg63

Decomposition

LaTlZn LaZn4

Computed at

2023-09-06 07:22:37

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: agm005993452).

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 agm005993452
data_agm005993452
_cell_length_a     4.57956
_cell_length_b     8.76062
_cell_length_c     9.20360
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.15149
_cell_volume       356.41069
_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 0.79091 0.58181 0.75000 1.00000
  La2 La 0.20909 0.41819 0.25000 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  La4 La 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.44256 0.88511 0.75000 1.00000
  Tl2 Tl 0.55744 0.11489 0.25000 1.00000
  Zn1 Zn 0.18405 0.36809 0.89146 1.00000
  Zn2 Zn 0.81595 0.63191 0.10854 1.00000
  Zn3 Zn 0.18405 0.36809 0.60854 1.00000
  Zn4 Zn 0.81595 0.63191 0.39146 1.00000
  Zn5 Zn 0.34332 0.68663 0.98633 1.00000
  Zn6 Zn 0.65668 0.31337 0.01367 1.00000
  Zn7 Zn 0.34332 0.68663 0.51367 1.00000
  Zn8 Zn 0.65668 0.31337 0.48633 1.00000
  Zn9 Zn 0.60300 0.20599 0.75000 1.00000
  Zn10 Zn 0.39700 0.79401 0.25000 1.00000
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