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Pr3Er4Tl

Alexandria ALEX

Alex-ID: agm005998655 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pr3Er4Tl
Alex-ID
agm005998655
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
251.27
ų
Cell a
4.1373
Å
Cell b
4.1373
Å
Cell c
14.6797
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Er4Tl
Pr
3.00 · 37.5%
Tl
1.00 · 12.5%
Er
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1236
eV/atom
Formation energy
0.0161
eV/atom
Corrected total energy
-34.8408
eV
Raw total energy
-34.8408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
11.7955
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

Pr2Er7 Pr5Tl3 Pr

Computed at

2023-10-03 13:56:31.786150

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: agm005998655).

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 agm005998655
data_agm005998655
_cell_length_a     4.13729
_cell_length_b     4.13729
_cell_length_c     14.67969
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.27459
_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
  Pr1 Pr 0.50000 0.50000 0.24601 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.75399 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.89034 1.00000
  Er2 Er 0.00000 0.00000 0.10966 1.00000
  Er3 Er 0.00000 0.00000 0.36853 1.00000
  Er4 Er 0.00000 0.00000 0.63147 1.00000
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