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Pr6Tl5H

Alexandria ALEX

Alex-ID: agm003676730 · Space group: C2/m (#12)

Basic Information

Formula
Pr6Tl5H
Alex-ID
agm003676730
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
364.20
ų
Cell a
9.2471
Å
Cell b
6.9598
Å
Cell c
6.8727
Å
α angle
59.58
°
β angle
81.35
°
γ angle
72.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Tl5H
Pr
6.00 · 50.0%
Tl
5.00 · 41.7%
H
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1939
eV/atom
Formation energy
-0.2288
eV/atom
Corrected total energy
-46.5203
eV
Raw total energy
-46.5203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
9.9550
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_30_spg12

Decomposition

Pr2TlH2 Pr5Tl3 PrTl

Computed at

2022-04-09 21:45:39.285012

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: agm003676730).

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 agm003676730
data_agm003676730
_cell_length_a     9.24706
_cell_length_b     6.95984
_cell_length_c     6.87274
_cell_angle_alpha  59.57989
_cell_angle_beta   81.34756
_cell_angle_gamma  72.71559
_cell_volume       364.20071
_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 0.79777 0.03366 0.30837 1.00000
  Pr2 Pr 0.20223 0.65797 0.30837 1.00000
  Pr3 Pr 0.29408 0.22092 1.00000 1.00000
  Pr4 Pr 0.70592 0.77908 0.00000 1.00000
  Pr5 Pr 0.79777 0.34203 0.69163 1.00000
  Pr6 Pr 0.20223 0.96634 0.69163 1.00000
  Tl1 Tl 0.50000 0.21940 0.56120 1.00000
  Tl2 Tl 1.00000 0.37046 0.25908 1.00000
  Tl3 Tl 0.50000 0.50000 0.00000 1.00000
  Tl4 Tl 0.00000 0.62954 0.74092 1.00000
  Tl5 Tl 0.50000 0.78060 0.43880 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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