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LaNd6Tl5

Alexandria ALEX

Alex-ID: agm006111874 · Space group: Cmmm (#65)

Basic Information

Formula
LaNd6Tl5
Alex-ID
agm006111874
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
369.21
ų
Cell a
5.5998
Å
Cell b
7.7151
Å
Cell c
8.9928
Å
α angle
90.00
°
β angle
71.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd6Tl5
Tl
5.00 · 41.7%
Nd
6.00 · 50.0%
La
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0575
eV/atom
Formation energy
-0.2888
eV/atom
Corrected total energy
-48.8591
eV
Raw total energy
-48.8591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
15.2245
Total magnetisation
3.0564
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

LaNdTl2 Nd5Tl3

Computed at

2023-08-30 05:27:09.045959

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: agm006111874).

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 agm006111874
data_agm006111874
_cell_length_a     5.59982
_cell_length_b     7.71509
_cell_length_c     8.99282
_cell_angle_alpha  90.00006
_cell_angle_beta   71.85942
_cell_angle_gamma  90.00019
_cell_volume       369.20678
_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
  Tl1 Tl 0.66724 0.50000 0.66551 1.00000
  Tl2 Tl 0.34966 0.00000 0.30068 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  Tl4 Tl 0.65034 1.00000 0.69932 1.00000
  Tl5 Tl 0.33276 0.50000 0.33449 1.00000
  Nd1 Nd 0.82571 0.75160 0.34857 1.00000
  Nd2 Nd 0.82571 0.24840 0.34857 1.00000
  Nd3 Nd 0.50000 0.27106 0.00000 1.00000
  Nd4 Nd 0.50000 0.72894 1.00000 1.00000
  Nd5 Nd 0.17429 0.75160 0.65143 1.00000
  Nd6 Nd 0.17429 0.24840 0.65143 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
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