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Pm5Tl5Ag2

Alexandria ALEX

Alex-ID: agm005666269 · Space group: C2/m (#12)

Basic Information

Formula
Pm5Tl5Ag2
Alex-ID
agm005666269
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
332.23
ų
Cell a
4.8829
Å
Cell b
8.7328
Å
Cell c
8.6485
Å
α angle
96.49
°
β angle
73.60
°
γ angle
73.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Tl5Ag2
Pm
5.00 · 41.7%
Tl
5.00 · 41.7%
Ag
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0373
eV/atom
Formation energy
-0.3138
eV/atom
Corrected total energy
-45.0523
eV
Raw total energy
-45.0523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
8.9013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Pm3Tl5 PmTl PmAg2

Computed at

2023-06-18 20:56:05.687642

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: agm005666269).

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 agm005666269
data_agm005666269
_cell_length_a     4.88293
_cell_length_b     8.73284
_cell_length_c     8.64848
_cell_angle_alpha  96.48632
_cell_angle_beta   73.60249
_cell_angle_gamma  73.76528
_cell_volume       332.22647
_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 0.50000 0.50000 1.00000
  Pm2 Pm 0.69337 0.68503 0.92823 1.00000
  Pm3 Pm 0.33879 0.99005 0.33237 1.00000
  Pm4 Pm 0.66121 0.00995 0.66763 1.00000
  Pm5 Pm 0.30663 0.31497 0.07177 1.00000
  Tl1 Tl 0.70092 0.24652 0.35164 1.00000
  Tl2 Tl 0.98541 0.26032 0.76887 1.00000
  Tl3 Tl 0.01459 0.73968 0.23113 1.00000
  Tl4 Tl 0.29908 0.75348 0.64836 1.00000
  Tl5 Tl 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.41226 0.43630 0.73918 1.00000
  Ag2 Ag 0.58774 0.56370 0.26082 1.00000
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