Navigation

HEAS Data Platform · Materials Science Database

Pr4Er5Tl

Alexandria ALEX

Alex-ID: agm003660740 · Space group: I4mm (#107)

Basic Information

Formula
Pr4Er5Tl
Alex-ID
agm003660740
Elements
3
Sites
10
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
338.98
ų
Cell a
5.8170
Å
Cell b
8.1690
Å
Cell c
8.1690
Å
α angle
82.72
°
β angle
69.14
°
γ angle
69.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Er5Tl
Pr
4.00 · 40.0%
Er
5.00 · 50.0%
Tl
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1703
eV/atom
Formation energy
0.0840
eV/atom
Corrected total energy
-43.4767
eV
Raw total energy
-43.4767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5081
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Pr2Er7 Pr5Tl3 Pr

Computed at

2022-04-26 08:51:36.734619

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: agm003660740).

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 agm003660740
data_agm003660740
_cell_length_a     5.81697
_cell_length_b     8.16902
_cell_length_c     8.16902
_cell_angle_alpha  82.71739
_cell_angle_beta   69.14288
_cell_angle_gamma  69.14288
_cell_volume       338.97587
_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 0.46220 0.31247 0.68746 1.00000
  Pr2 Pr 0.77467 0.68746 0.68753 1.00000
  Pr3 Pr 0.14965 0.31254 0.31247 1.00000
  Pr4 Pr 0.46212 0.68753 0.31254 1.00000
  Er1 Er 0.77206 0.36729 0.00008 1.00000
  Er2 Er 0.13935 0.00008 0.63271 1.00000
  Er3 Er 0.77214 0.99992 0.36729 1.00000
  Er4 Er 0.13943 0.63271 0.99992 1.00000
  Er5 Er 0.66095 0.00000 0.00000 1.00000
  Tl1 Tl 0.17773 0.00000 0.00000 1.00000
Get direct link