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Pr7Tl5

Alexandria ALEX

Alex-ID: agm003293286 · Space group: C2/m (#12)

Basic Information

Formula
Pr7Tl5
Alex-ID
agm003293286
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
403.97
ų
Cell a
4.9846
Å
Cell b
6.4294
Å
Cell c
14.6399
Å
α angle
109.22
°
β angle
90.00
°
γ angle
112.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr7Tl5
Pr
7.00 · 58.3%
Tl
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1194
eV/atom
Formation energy
-0.2226
eV/atom
Corrected total energy
-47.9903
eV
Raw total energy
-47.9903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0281
eV
DOS at Fermi level
12.8996
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A5B7_106_spg12

Decomposition

Pr5Tl3 PrTl

Computed at

2022-01-17 06:04:47.462198

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: agm003293286).

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 agm003293286
data_agm003293286
_cell_length_a     4.98459
_cell_length_b     6.42940
_cell_length_c     14.63993
_cell_angle_alpha  109.22281
_cell_angle_beta   90.00000
_cell_angle_gamma  112.80776
_cell_volume       403.96651
_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 0.26292 0.52584 0.67802 1.00000
  Pr2 Pr 0.73708 0.47416 0.32198 1.00000
  Pr3 Pr 0.98795 0.97590 0.21554 1.00000
  Pr4 Pr 0.01205 0.02410 0.78446 1.00000
  Pr5 Pr 0.67362 0.34723 0.04068 1.00000
  Pr6 Pr 0.50000 0.00000 0.50000 1.00000
  Pr7 Pr 0.32638 0.65277 0.95932 1.00000
  Tl1 Tl 0.15755 0.31511 0.44162 1.00000
  Tl2 Tl 0.84245 0.68489 0.55838 1.00000
  Tl3 Tl 0.30370 0.60740 0.20123 1.00000
  Tl4 Tl 0.69630 0.39260 0.79877 1.00000
  Tl5 Tl 0.00000 0.00000 0.00000 1.00000
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