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LaNd2Tl3

Alexandria ALEX

Alex-ID: agm019981069 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
LaNd2Tl3
Alex-ID
agm019981069
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
182.39
ų
Cell a
8.8695
Å
Cell b
8.8695
Å
Cell c
3.8797
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd2Tl3
La
1.00 · 16.7%
Nd
2.00 · 33.3%
Tl
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-0.3965
eV/atom
Corrected total energy
-23.9502
eV
Raw total energy
-23.9502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0746
eV
DOS at Fermi level
5.3937
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_871_spg71

Decomposition

LaNdTl2 LaNd3Tl4

Computed at

2025-02-07 08:26:16

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: agm019981069).

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 agm019981069
data_agm019981069
_cell_length_a     8.86953
_cell_length_b     8.86953
_cell_length_c     3.87972
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.30378
_cell_volume       182.38608
_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 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.33466 0.66534 0.50000 1.00000
  Nd2 Nd 0.66534 0.33466 0.50000 1.00000
  Tl1 Tl 0.17012 0.82988 0.00000 1.00000
  Tl2 Tl 0.50000 0.50000 0.00000 1.00000
  Tl3 Tl 0.82988 0.17012 0.00000 1.00000
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