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Lu3Tl5

Alexandria ALEX

Alex-ID: agm005264328 · Space group: Cmcm (#63)

Basic Information

Formula
Lu3Tl5
Alex-ID
agm005264328
Elements
2
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
420.85
ų
Cell a
6.4205
Å
Cell b
6.4205
Å
Cell c
10.4864
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu3Tl5
Lu
6.00 · 37.5%
Tl
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
-0.1864
eV/atom
Corrected total energy
-53.7718
eV
Raw total energy
-53.7718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0360
eV
DOS at Fermi level
7.9236
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_67_spg63

Decomposition

LuTl LuTl3

Computed at

2023-05-07 07:52:27.117790

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: agm005264328).

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 agm005264328
data_agm005264328
_cell_length_a     6.42052
_cell_length_b     6.42052
_cell_length_c     10.48640
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.20728
_cell_volume       420.84810
_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
  Lu1 Lu 0.58414 0.58414 0.25000 1.00000
  Lu2 Lu 0.41586 0.41586 0.75000 1.00000
  Lu3 Lu 0.21503 0.78497 0.50000 1.00000
  Lu4 Lu 0.21503 0.78497 0.00000 1.00000
  Lu5 Lu 0.78497 0.21503 0.50000 1.00000
  Lu6 Lu 0.78497 0.21503 0.00000 1.00000
  Tl1 Tl 0.99177 0.99177 0.25000 1.00000
  Tl2 Tl 0.00823 0.00823 0.75000 1.00000
  Tl3 Tl 0.29180 0.29180 0.02968 1.00000
  Tl4 Tl 0.70820 0.70820 0.97032 1.00000
  Tl5 Tl 0.29180 0.29180 0.47032 1.00000
  Tl6 Tl 0.70820 0.70820 0.52968 1.00000
  Tl7 Tl 0.50597 0.05097 0.25000 1.00000
  Tl8 Tl 0.94903 0.49403 0.75000 1.00000
  Tl9 Tl 0.49403 0.94903 0.75000 1.00000
  Tl10 Tl 0.05097 0.50597 0.25000 1.00000
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