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La5Pm3Tl2

Alexandria ALEX

Alex-ID: agm003344800 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
La5Pm3Tl2
Alex-ID
agm003344800
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
688.67
ų
Cell a
6.7637
Å
Cell b
10.6825
Å
Cell c
10.6825
Å
α angle
90.92
°
β angle
71.54
°
γ angle
71.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Pm3Tl2
La
10.00 · 50.0%
Pm
6.00 · 30.0%
Tl
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2647
eV/atom
Formation energy
0.0720
eV/atom
Corrected total energy
-85.8033
eV
Raw total energy
-85.8033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
22.5451
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_99_spg72

Decomposition

La3Tl La5Tl3 Pm

Computed at

2022-02-04 16:17:18.529498

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: agm003344800).

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 agm003344800
data_agm003344800
_cell_length_a     6.76370
_cell_length_b     10.68253
_cell_length_c     10.68253
_cell_angle_alpha  90.92051
_cell_angle_beta   71.54396
_cell_angle_gamma  71.54392
_cell_volume       688.66996
_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 0.25000 0.50000 0.50000 1.00000
  La2 La 0.75000 0.50000 0.50000 1.00000
  La3 La 0.49916 0.75084 0.75084 1.00000
  La4 La 0.00084 0.24916 0.24916 1.00000
  La5 La 0.50084 0.24916 0.24916 1.00000
  La6 La 0.99916 0.75084 0.75084 1.00000
  La7 La 0.12627 0.52359 0.22387 1.00000
  La8 La 0.87373 0.47641 0.77613 1.00000
  La9 La 0.62627 0.22387 0.52359 1.00000
  La10 La 0.37373 0.77613 0.47641 1.00000
  Pm1 Pm 0.25000 0.00000 0.00000 1.00000
  Pm2 Pm 0.75000 0.00000 0.00000 1.00000
  Pm3 Pm 0.38551 0.35413 0.87484 1.00000
  Pm4 Pm 0.61449 0.64587 0.12516 1.00000
  Pm5 Pm 0.88551 0.87484 0.35413 1.00000
  Pm6 Pm 0.11449 0.12516 0.64587 1.00000
  Tl1 Tl 0.12446 0.72572 0.02536 1.00000
  Tl2 Tl 0.87554 0.27428 0.97464 1.00000
  Tl3 Tl 0.62446 0.02536 0.72572 1.00000
  Tl4 Tl 0.37554 0.97464 0.27428 1.00000
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