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Pm2Pr6Tl

Alexandria ALEX

Alex-ID: agm005681246 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Pr6Tl
Alex-ID
agm005681246
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
637.44
ų
Cell a
7.3065
Å
Cell b
8.5649
Å
Cell c
14.8036
Å
α angle
136.52
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Pr6Tl
Pm
4.00 · 22.2%
Pr
12.00 · 66.7%
Tl
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1443
eV/atom
Formation energy
0.0493
eV/atom
Corrected total energy
-80.2544
eV
Raw total energy
-80.2544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.5847
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2949_spg12

Decomposition

Pm2Pr Pr5Tl3 Pr

Computed at

2023-07-09 08:24:44.631519

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: agm005681246).

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 agm005681246
data_agm005681246
_cell_length_a     7.30650
_cell_length_b     8.56492
_cell_length_c     14.80358
_cell_angle_alpha  136.52168
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       637.43858
_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
  Pm1 Pm 0.50027 0.18897 0.23352 1.00000
  Pm2 Pm 0.00027 0.31103 0.26648 1.00000
  Pm3 Pm 0.99973 0.68897 0.73352 1.00000
  Pm4 Pm 0.49973 0.81103 0.76648 1.00000
  Pr1 Pr 0.00173 0.24965 0.81203 1.00000
  Pr2 Pr 0.25568 0.26078 0.46510 1.00000
  Pr3 Pr 0.24496 0.23983 0.03559 1.00000
  Pr4 Pr 0.74496 0.26017 0.46441 1.00000
  Pr5 Pr 0.75568 0.23922 0.03490 1.00000
  Pr6 Pr 0.50173 0.25035 0.68797 1.00000
  Pr7 Pr 0.99827 0.75035 0.18797 1.00000
  Pr8 Pr 0.74432 0.73922 0.53490 1.00000
  Pr9 Pr 0.75504 0.76017 0.96441 1.00000
  Pr10 Pr 0.25504 0.73983 0.53559 1.00000
  Pr11 Pr 0.24432 0.76078 0.96510 1.00000
  Pr12 Pr 0.49827 0.74965 0.31203 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.00000 0.00000 0.50000 1.00000
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