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La2PrNdTl4

Alexandria ALEX

Alex-ID: agm021007613 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La2PrNdTl4
Alex-ID
agm021007613
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
247.22
ų
Cell a
9.6951
Å
Cell b
9.6951
Å
Cell c
9.6951
Å
α angle
33.50
°
β angle
33.50
°
γ angle
33.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PrNdTl4
La
2.00 · 25.0%
Pr
1.00 · 12.5%
Nd
1.00 · 12.5%
Tl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0007
eV/atom
Formation energy
-0.4091
eV/atom
Corrected total energy
-32.1491
eV
Raw total energy
-32.1491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2312
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

PrNdTl2 LaTl

Computed at

2025-01-21 01:47:03

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: agm021007613).

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 agm021007613
data_agm021007613
_cell_length_a     9.69513
_cell_length_b     9.69513
_cell_length_c     9.69513
_cell_angle_alpha  33.49734
_cell_angle_beta   33.49734
_cell_angle_gamma  33.49734
_cell_volume       247.21721
_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 0.24994 0.24994 0.24994 1.00000
  La2 La 0.75006 0.75006 0.75006 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.87479 0.87479 0.87479 1.00000
  Tl2 Tl 0.62455 0.62455 0.62455 1.00000
  Tl3 Tl 0.12521 0.12521 0.12521 1.00000
  Tl4 Tl 0.37545 0.37545 0.37545 1.00000
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