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Pm(TaSn)6

Alexandria ALEX

Alex-ID: agm024463169 · Space group: Immm (#71)

Basic Information

Formula
Pm(TaSn)6
Alex-ID
agm024463169
Elements
3
Sites
13
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
279.71
ų
Cell a
7.5334
Å
Cell b
7.5334
Å
Cell c
7.5334
Å
α angle
134.83
°
β angle
100.51
°
γ angle
96.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(TaSn)6
Pm
1.00 · 7.7%
Ta
6.00 · 46.2%
Sn
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2005
eV/atom
Corrected total energy
-102.4895
eV
Raw total energy
-102.4895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7789
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C6_7_spg71

Decomposition

Pm(TaSn)6

Computed at

2024-12-06 07:08:53

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: agm024463169).

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 agm024463169
data_agm024463169
_cell_length_a     7.53339
_cell_length_b     7.53339
_cell_length_c     7.53339
_cell_angle_alpha  134.83137
_cell_angle_beta   100.51341
_cell_angle_gamma  96.46012
_cell_volume       279.71452
_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 0.50000 0.00000 0.50000 1.00000
  Ta1 Ta 0.00000 0.50000 0.00000 1.00000
  Ta2 Ta 0.00000 0.00000 0.50000 1.00000
  Ta3 Ta 0.50000 0.50000 0.50000 1.00000
  Ta4 Ta 0.50000 0.00000 0.00000 1.00000
  Ta5 Ta 0.24819 0.50000 0.74819 1.00000
  Ta6 Ta 0.75181 0.50000 0.25181 1.00000
  Sn1 Sn 0.16644 0.66644 0.50000 1.00000
  Sn2 Sn 0.83356 0.33356 0.50000 1.00000
  Sn3 Sn 0.83522 0.00000 0.83522 1.00000
  Sn4 Sn 0.16478 0.00000 0.16478 1.00000
  Sn5 Sn 0.66546 0.66546 0.00000 1.00000
  Sn6 Sn 0.33454 0.33454 0.00000 1.00000
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