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Pm6SmTl6

Alexandria ALEX

Alex-ID: agm003695035 · Space group: P6/mmm (#191)

Basic Information

Formula
Pm6SmTl6
Alex-ID
agm003695035
Elements
3
Sites
13
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
400.94
ų
Cell a
6.5149
Å
Cell b
6.5149
Å
Cell c
10.9099
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6SmTl6
Pm
6.00 · 46.2%
Sm
1.00 · 7.7%
Tl
6.00 · 46.2%

Energy & Stability

Energy above hull
0.1460
eV/atom
Formation energy
-0.2204
eV/atom
Corrected total energy
-50.2901
eV
Raw total energy
-50.2901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
15.6839
Total magnetisation
2.1107
μB

Additional Information

Prototype ID

AB6C6_4_spg191

Decomposition

PmSm4Tl3 Pm5Tl4 PmTl

Computed at

2022-04-28 12:07:46.525981

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: agm003695035).

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 agm003695035
data_agm003695035
_cell_length_a     6.51487
_cell_length_b     6.51487
_cell_length_c     10.90992
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.01907
_cell_volume       400.94043
_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 0.00000 0.66605 1.00000
  Pm2 Pm 0.00000 0.00000 0.33395 1.00000
  Pm3 Pm 0.33334 0.66666 0.00000 1.00000
  Pm4 Pm 0.66666 0.33334 0.00000 1.00000
  Pm5 Pm 0.33345 0.66655 0.50000 1.00000
  Pm6 Pm 0.66655 0.33345 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.50000 0.75376 1.00000
  Tl2 Tl 0.50000 0.00000 0.75376 1.00000
  Tl3 Tl 0.50000 0.50000 0.75387 1.00000
  Tl4 Tl 0.50000 0.00000 0.24624 1.00000
  Tl5 Tl 0.00000 0.50000 0.24624 1.00000
  Tl6 Tl 0.50000 0.50000 0.24613 1.00000
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