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Pr12Tl5Ni2

Alexandria ALEX

Alex-ID: agm003370491 · Space group: C2/m (#12)

Basic Information

Formula
Pr12Tl5Ni2
Alex-ID
agm003370491
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
602.45
ų
Cell a
7.4081
Å
Cell b
10.3706
Å
Cell c
9.3966
Å
α angle
114.81
°
β angle
90.00
°
γ angle
110.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr12Tl5Ni2
Pr
12.00 · 63.2%
Tl
5.00 · 26.3%
Ni
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1078
eV/atom
Formation energy
-0.1813
eV/atom
Corrected total energy
-84.2506
eV
Raw total energy
-84.2506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
21.6012
Total magnetisation
0.6566
μB

Additional Information

Prototype ID

A2B5C12_84_spg12

Decomposition

Pr12TlNi6 Pr5Tl3 Pr

Computed at

2022-02-07 09:14:55.021444

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: agm003370491).

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 agm003370491
data_agm003370491
_cell_length_a     7.40815
_cell_length_b     10.37065
_cell_length_c     9.39659
_cell_angle_alpha  114.80608
_cell_angle_beta   90.00000
_cell_angle_gamma  110.92643
_cell_volume       602.44588
_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 0.98252 0.96504 0.15935 1.00000
  Pr2 Pr 0.10751 0.69183 0.83594 1.00000
  Pr3 Pr 0.58432 0.69183 0.83594 1.00000
  Pr4 Pr 0.09587 0.69434 0.33952 1.00000
  Pr5 Pr 0.59847 0.69434 0.33952 1.00000
  Pr6 Pr 0.50071 0.00142 0.72892 1.00000
  Pr7 Pr 0.49929 0.99858 0.27108 1.00000
  Pr8 Pr 0.90413 0.30566 0.66048 1.00000
  Pr9 Pr 0.40153 0.30566 0.66048 1.00000
  Pr10 Pr 0.89249 0.30817 0.16406 1.00000
  Pr11 Pr 0.41568 0.30817 0.16406 1.00000
  Pr12 Pr 0.01748 0.03496 0.84065 1.00000
  Tl1 Tl 0.25162 0.50325 0.49618 1.00000
  Tl2 Tl 0.24692 0.49383 0.00228 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.75308 0.50617 0.99772 1.00000
  Tl5 Tl 0.74838 0.49675 0.50382 1.00000
  Ni1 Ni 0.66480 1.00000 1.00000 1.00000
  Ni2 Ni 0.33520 0.00000 0.00000 1.00000
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