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La8NdTl2

Alexandria ALEX

Alex-ID: agm003516601 · Space group: C2/m (#12)

Basic Information

Formula
La8NdTl2
Alex-ID
agm003516601
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
382.41
ų
Cell a
6.3242
Å
Cell b
10.2435
Å
Cell c
10.2435
Å
α angle
39.74
°
β angle
65.97
°
γ angle
65.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8NdTl2
La
8.00 · 72.7%
Nd
1.00 · 9.1%
Tl
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0852
eV/atom
Formation energy
-0.0938
eV/atom
Corrected total energy
-49.9564
eV
Raw total energy
-49.9564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0895
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C8_317_spg12

Decomposition

La2Nd La3Tl

Computed at

2022-03-15 17:14:16.689321

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: agm003516601).

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 agm003516601
data_agm003516601
_cell_length_a     6.32417
_cell_length_b     10.24347
_cell_length_c     10.24347
_cell_angle_alpha  39.73924
_cell_angle_beta   65.97274
_cell_angle_gamma  65.97274
_cell_volume       382.40760
_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 0.23737 0.09115 0.55891 1.00000
  La2 La 0.23737 0.55891 0.09115 1.00000
  La3 La 0.76263 0.90885 0.44109 1.00000
  La4 La 0.26562 0.49674 0.49674 1.00000
  La5 La 0.76263 0.44109 0.90885 1.00000
  La6 La 0.31968 0.12731 0.12731 1.00000
  La7 La 0.68032 0.87269 0.87269 1.00000
  La8 La 0.73438 0.50326 0.50326 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.75244 0.32251 0.32251 1.00000
  Tl2 Tl 0.24756 0.67749 0.67749 1.00000
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