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Tm2PaSi6

Alexandria ALEX

Alex-ID: agm005598733 · Space group: P6/mmm (#191)

Basic Information

Formula
Tm2PaSi6
Alex-ID
agm005598733
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
166.22
ų
Cell a
3.8849
Å
Cell b
7.0290
Å
Cell c
7.0290
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2PaSi6
Tm
2.00 · 22.2%
Pa
1.00 · 11.1%
Si
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0487
eV/atom
Formation energy
-0.5162
eV/atom
Corrected total energy
-55.6257
eV
Raw total energy
-55.6257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1556
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_302_spg191

Decomposition

PaSi3 Tm3Si5 PaSi2

Computed at

2023-07-09 13:50:26.655348

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: agm005598733).

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 agm005598733
data_agm005598733
_cell_length_a     3.88487
_cell_length_b     7.02897
_cell_length_c     7.02899
_cell_angle_alpha  120.00002
_cell_angle_beta   89.99992
_cell_angle_gamma  90.00005
_cell_volume       166.22303
_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
  Tm1 Tm 0.00000 0.33333 0.66667 1.00000
  Tm2 Tm 1.00000 0.66667 0.33333 1.00000
  Pa1 Pa 0.00000 0.00000 1.00000 1.00000
  Si1 Si 0.50000 0.33343 0.33343 1.00000
  Si2 Si 0.50000 0.66657 0.66657 1.00000
  Si3 Si 0.50000 0.00000 0.66657 1.00000
  Si4 Si 0.50000 0.66657 1.00000 1.00000
  Si5 Si 0.50000 0.33343 0.00000 1.00000
  Si6 Si 0.50000 1.00000 0.33343 1.00000
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