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La4Pm15Tl

Alexandria ALEX

Alex-ID: agm006038665 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
La4Pm15Tl
Alex-ID
agm006038665
Elements
3
Sites
20
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
683.13
ų
Cell a
5.1211
Å
Cell b
5.1211
Å
Cell c
26.0477
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Pm15Tl
La
4.00 · 20.0%
Pm
15.00 · 75.0%
Tl
1.00 · 5.0%

Energy & Stability

Energy above hull
0.0322
eV/atom
Formation energy
-0.0174
eV/atom
Corrected total energy
-93.6832
eV
Raw total energy
-93.6831
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.1644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C15_2_spg123

Decomposition

La3Tl LaPm Pm

Computed at

2023-08-15 09:49:17.352551

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: agm006038665).

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 agm006038665
data_agm006038665
_cell_length_a     5.12114
_cell_length_b     5.12114
_cell_length_c     26.04772
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       683.13048
_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 0.00000 0.00000 0.19708 1.00000
  La2 La 0.00000 0.00000 0.39924 1.00000
  La3 La 0.00000 0.00000 0.60076 1.00000
  La4 La 0.00000 0.00000 0.80292 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.50000 0.50000 0.19445 1.00000
  Pm3 Pm 0.50000 0.50000 0.39817 1.00000
  Pm4 Pm 0.50000 0.50000 0.60183 1.00000
  Pm5 Pm 0.50000 0.50000 0.80555 1.00000
  Pm6 Pm 0.50000 0.00000 0.09497 1.00000
  Pm7 Pm 0.50000 0.00000 0.29750 1.00000
  Pm8 Pm 0.50000 0.00000 0.50000 1.00000
  Pm9 Pm 0.50000 0.00000 0.70250 1.00000
  Pm10 Pm 0.50000 0.00000 0.90503 1.00000
  Pm11 Pm 0.00000 0.50000 0.09497 1.00000
  Pm12 Pm 0.00000 0.50000 0.29750 1.00000
  Pm13 Pm 0.00000 0.50000 0.50000 1.00000
  Pm14 Pm 0.00000 0.50000 0.70250 1.00000
  Pm15 Pm 0.00000 0.50000 0.90503 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
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