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La2NdSmTl4

Alexandria ALEX

Alex-ID: agm017172829 · Space group: R-3m (#166)

Basic Information

Formula
La2NdSmTl4
Alex-ID
agm017172829
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
243.94
ų
Cell a
9.6432
Å
Cell b
9.6432
Å
Cell c
9.6432
Å
α angle
33.55
°
β angle
33.55
°
γ angle
33.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2NdSmTl4
La
2.00 · 25.0%
Nd
1.00 · 12.5%
Sm
1.00 · 12.5%
Tl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-0.4052
eV/atom
Corrected total energy
-32.0572
eV
Raw total energy
-32.0572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8876
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

LaNdTl2 LaSmTl2

Computed at

2025-03-11 09:19:08

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: agm017172829).

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 agm017172829
data_agm017172829
_cell_length_a     9.64325
_cell_length_b     9.64325
_cell_length_c     9.64325
_cell_angle_alpha  33.54805
_cell_angle_beta   33.54805
_cell_angle_gamma  33.54805
_cell_volume       243.94101
_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 0.24980 0.24980 0.24980 1.00000
  La2 La 0.75020 0.75020 0.75020 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.87472 0.87472 0.87472 1.00000
  Tl2 Tl 0.62437 0.62437 0.62437 1.00000
  Tl3 Tl 0.12528 0.12528 0.12528 1.00000
  Tl4 Tl 0.37563 0.37563 0.37563 1.00000
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