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La4Pr15Tl

Alexandria ALEX

Alex-ID: agm006038602 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
La4Pr15Tl
Alex-ID
agm006038602
Elements
3
Sites
20
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
710.06
ų
Cell a
5.1899
Å
Cell b
5.1899
Å
Cell c
26.3617
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Pr15Tl
La
4.00 · 20.0%
Pr
15.00 · 75.0%
Tl
1.00 · 5.0%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
-0.0215
eV/atom
Corrected total energy
-94.2660
eV
Raw total energy
-94.2660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
28.3971
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB4C15_2_spg123

Decomposition

La3Pr5 La3Tl Pr

Computed at

2023-08-15 08:22:31.115235

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: agm006038602).

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 agm006038602
data_agm006038602
_cell_length_a     5.18994
_cell_length_b     5.18994
_cell_length_c     26.36166
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       710.06324
_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 0.19701 1.00000
  La2 La 0.00000 0.00000 0.39923 1.00000
  La3 La 0.00000 0.00000 0.60077 1.00000
  La4 La 0.00000 0.00000 0.80299 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.50000 0.50000 0.19512 1.00000
  Pr3 Pr 0.50000 0.50000 0.39836 1.00000
  Pr4 Pr 0.50000 0.50000 0.60164 1.00000
  Pr5 Pr 0.50000 0.50000 0.80488 1.00000
  Pr6 Pr 0.50000 0.00000 0.09513 1.00000
  Pr7 Pr 0.50000 0.00000 0.29737 1.00000
  Pr8 Pr 0.50000 0.00000 0.50000 1.00000
  Pr9 Pr 0.50000 0.00000 0.70263 1.00000
  Pr10 Pr 0.50000 0.00000 0.90487 1.00000
  Pr11 Pr 0.00000 0.50000 0.09513 1.00000
  Pr12 Pr 0.00000 0.50000 0.29737 1.00000
  Pr13 Pr 0.00000 0.50000 0.50000 1.00000
  Pr14 Pr 0.00000 0.50000 0.70263 1.00000
  Pr15 Pr 0.00000 0.50000 0.90487 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
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