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Pm7TlRu2

Alexandria ALEX

Alex-ID: agm003512136 · Space group: Cmmm (#65)

Basic Information

Formula
Pm7TlRu2
Alex-ID
agm003512136
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
336.66
ų
Cell a
5.2966
Å
Cell b
8.3263
Å
Cell c
8.3263
Å
α angle
113.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm7TlRu2
Pm
7.00 · 70.0%
Tl
1.00 · 10.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2199
eV/atom
Formation energy
-0.0486
eV/atom
Corrected total energy
-54.6582
eV
Raw total energy
-54.6582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
9.8796
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_253_spg65

Decomposition

Pm3Ru Pm4TlRu

Computed at

2022-03-13 07:25:22.575234

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: agm003512136).

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 agm003512136
data_agm003512136
_cell_length_a     5.29656
_cell_length_b     8.32633
_cell_length_c     8.32634
_cell_angle_alpha  113.53225
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       336.66136
_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 0.71992 0.28008 1.00000
  Pm2 Pm 0.00000 0.28008 0.71992 1.00000
  Pm3 Pm 0.50000 0.05424 0.31496 1.00000
  Pm4 Pm 0.50000 0.94576 0.68504 1.00000
  Pm5 Pm 0.50000 0.31496 0.05424 1.00000
  Pm6 Pm 0.50000 0.68504 0.94576 1.00000
  Pm7 Pm 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.69797 0.30203 1.00000
  Ru2 Ru 0.50000 0.30203 0.69797 1.00000
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