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Pr12Tl5Ag2

Alexandria ALEX

Alex-ID: agm003370401 · Space group: C2/m (#12)

Basic Information

Formula
Pr12Tl5Ag2
Alex-ID
agm003370401
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
622.52
ų
Cell a
7.4939
Å
Cell b
9.6476
Å
Cell c
9.3942
Å
α angle
84.54
°
β angle
90.00
°
γ angle
112.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr12Tl5Ag2
Pr
12.00 · 63.2%
Tl
5.00 · 26.3%
Ag
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1377
eV/atom
Formation energy
-0.1363
eV/atom
Corrected total energy
-77.5306
eV
Raw total energy
-77.5306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.7727
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

A2B5C12_33_spg12

Decomposition

Pr5Tl3 Pr PrAg

Computed at

2022-02-06 11:05:05.703841

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: agm003370401).

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 agm003370401
data_agm003370401
_cell_length_a     7.49385
_cell_length_b     9.64759
_cell_length_c     9.39419
_cell_angle_alpha  84.54248
_cell_angle_beta   90.00000
_cell_angle_gamma  112.85372
_cell_volume       622.51960
_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 0.96246 0.92493 0.18719 1.00000
  Pr2 Pr 0.08315 0.67550 0.92950 1.00000
  Pr3 Pr 0.59234 0.67550 0.92950 1.00000
  Pr4 Pr 0.09929 0.69744 0.50842 1.00000
  Pr5 Pr 0.59815 0.69744 0.50842 1.00000
  Pr6 Pr 0.49883 0.99767 0.69426 1.00000
  Pr7 Pr 0.50117 0.00233 0.30574 1.00000
  Pr8 Pr 0.90071 0.30256 0.49158 1.00000
  Pr9 Pr 0.40185 0.30256 0.49158 1.00000
  Pr10 Pr 0.91685 0.32450 0.07050 1.00000
  Pr11 Pr 0.40766 0.32450 0.07050 1.00000
  Pr12 Pr 0.03754 0.07507 0.81281 1.00000
  Tl1 Tl 0.22660 0.45321 0.75003 1.00000
  Tl2 Tl 0.29833 0.59666 0.23994 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.70167 0.40334 0.76006 1.00000
  Tl5 Tl 0.77340 0.54679 0.24997 1.00000
  Ag1 Ag 0.67765 1.00000 1.00000 1.00000
  Ag2 Ag 0.32235 0.00000 0.00000 1.00000
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