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LaPm4Tl3

Alexandria ALEX

Alex-ID: agm005963577 · Space group: R-3m (#166)

Basic Information

Formula
LaPm4Tl3
Alex-ID
agm005963577
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
248.35
ų
Cell a
5.5086
Å
Cell b
5.5086
Å
Cell c
9.9712
Å
α angle
73.96
°
β angle
73.96
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPm4Tl3
Tl
3.00 · 37.5%
Pm
4.00 · 50.0%
La
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0654
eV/atom
Formation energy
-0.2504
eV/atom
Corrected total energy
-33.0319
eV
Raw total energy
-33.0319
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
10.8524
Total magnetisation
2.0115
μB

Additional Information

Prototype ID

AB3C4_88_spg166

Decomposition

La2Pm3Tl4 Pm2Tl La5Tl3

Computed at

2023-09-28 11:15:05.585654

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: agm005963577).

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 agm005963577
data_agm005963577
_cell_length_a     5.50862
_cell_length_b     5.50862
_cell_length_c     9.97124
_cell_angle_alpha  73.96497
_cell_angle_beta   73.96496
_cell_angle_gamma  60.00000
_cell_volume       248.35177
_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 0.26430 0.26430 0.20711 1.00000
  Tl2 Tl 0.73570 0.73570 0.79289 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Pm1 Pm 0.86766 0.86766 0.39702 1.00000
  Pm2 Pm 0.38910 0.38910 0.83270 1.00000
  Pm3 Pm 0.13234 0.13234 0.60298 1.00000
  Pm4 Pm 0.61090 0.61090 0.16730 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
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