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Pm5Tl2Si

Alexandria ALEX

Alex-ID: agm005999329 · Space group: Pbam (#55)

Basic Information

Formula
Pm5Tl2Si
Alex-ID
agm005999329
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
470.19
ų
Cell a
5.1290
Å
Cell b
7.0063
Å
Cell c
13.0846
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Tl2Si
Pm
10.00 · 62.5%
Tl
4.00 · 25.0%
Si
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-0.3941
eV/atom
Corrected total energy
-74.1234
eV
Raw total energy
-74.1234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6726
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_138_spg55

Decomposition

Pm5Tl4 Pm2Tl Pm5TlSi2

Computed at

2023-09-04 13:33:48

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: agm005999329).

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 agm005999329
data_agm005999329
_cell_length_a     5.12897
_cell_length_b     7.00627
_cell_length_c     13.08462
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       470.19448
_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 0.00000 0.00000 0.50000 1.00000
  Pm2 Pm 0.00000 0.50000 0.00000 1.00000
  Pm3 Pm 0.00000 0.86739 0.21516 1.00000
  Pm4 Pm 0.00000 0.13261 0.78484 1.00000
  Pm5 Pm 0.00000 0.63261 0.71516 1.00000
  Pm6 Pm 0.00000 0.36739 0.28484 1.00000
  Pm7 Pm 0.50000 0.67171 0.41536 1.00000
  Pm8 Pm 0.50000 0.32829 0.58464 1.00000
  Pm9 Pm 0.50000 0.82829 0.91536 1.00000
  Pm10 Pm 0.50000 0.17171 0.08464 1.00000
  Tl1 Tl 0.50000 0.60892 0.15939 1.00000
  Tl2 Tl 0.50000 0.39108 0.84061 1.00000
  Tl3 Tl 0.50000 0.89108 0.65939 1.00000
  Tl4 Tl 0.50000 0.10892 0.34061 1.00000
  Si1 Si 0.00000 0.50000 0.50000 1.00000
  Si2 Si 0.00000 0.00000 0.00000 1.00000
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