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La3Pm4Tl

Alexandria ALEX

Alex-ID: agm005998366 · Space group: Pmmn (#59)

Basic Information

Formula
La3Pm4Tl
Alex-ID
agm005998366
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
534.00
ų
Cell a
5.0268
Å
Cell b
10.2922
Å
Cell c
10.3215
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pm4Tl
Tl
2.00 · 12.5%
Pm
8.00 · 50.0%
La
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0385
eV/atom
Formation energy
-0.0832
eV/atom
Corrected total energy
-73.6332
eV
Raw total energy
-73.6332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
20.6615
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_377_spg59

Decomposition

La3Tl Pm

Computed at

2023-09-27 21:16:55.582132

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: agm005998366).

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 agm005998366
data_agm005998366
_cell_length_a     5.02682
_cell_length_b     10.29216
_cell_length_c     10.32151
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       534.00250
_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 0.06442 0.36870 0.00000 1.00000
  Tl2 Tl 0.56442 0.63130 0.50000 1.00000
  Pm1 Pm 0.06441 0.87366 0.00000 1.00000
  Pm2 Pm 0.56442 0.12748 0.00000 1.00000
  Pm3 Pm 0.06440 0.12673 0.24478 1.00000
  Pm4 Pm 0.56440 0.87327 0.25522 1.00000
  Pm5 Pm 0.06442 0.87252 0.50000 1.00000
  Pm6 Pm 0.56441 0.12634 0.50000 1.00000
  Pm7 Pm 0.56440 0.87327 0.74478 1.00000
  Pm8 Pm 0.06440 0.12673 0.75522 1.00000
  La1 La 0.56442 0.62403 0.00000 1.00000
  La2 La 0.06440 0.61556 0.24981 1.00000
  La3 La 0.56440 0.38444 0.25019 1.00000
  La4 La 0.06442 0.37597 0.50000 1.00000
  La5 La 0.56440 0.38444 0.74981 1.00000
  La6 La 0.06440 0.61556 0.75019 1.00000
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