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Pm3Tl3Ru2

Alexandria ALEX

Alex-ID: agm010012976 · Space group: C2/m (#12)

Basic Information

Formula
Pm3Tl3Ru2
Alex-ID
agm010012976
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
205.23
ų
Cell a
8.7576
Å
Cell b
8.7576
Å
Cell c
5.2309
Å
α angle
80.43
°
β angle
80.43
°
γ angle
31.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Tl3Ru2
Pm
3.00 · 37.5%
Tl
3.00 · 37.5%
Ru
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0851
eV/atom
Formation energy
-0.2176
eV/atom
Corrected total energy
-41.6429
eV
Raw total energy
-41.6429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0446
eV
DOS at Fermi level
5.0179
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_60_spg42

Decomposition

Pm3Tl5 PmTl PmRu2

Computed at

2024-06-24 11:49:26.673628

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: agm010012976).

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 agm010012976
data_agm010012976
_cell_length_a     8.75760
_cell_length_b     8.75760
_cell_length_c     5.23089
_cell_angle_alpha  80.42894
_cell_angle_beta   80.42894
_cell_angle_gamma  31.28987
_cell_volume       205.23343
_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 0.82955 0.82955 0.57831 1.00000
  Pm2 Pm 0.17045 0.17045 0.42169 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.36921 0.36921 0.07392 1.00000
  Tl2 Tl 0.50000 0.50000 0.50000 1.00000
  Tl3 Tl 0.63079 0.63079 0.92608 1.00000
  Ru1 Ru 0.78328 0.78328 0.09220 1.00000
  Ru2 Ru 0.21672 0.21672 0.90780 1.00000
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