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Pm6Tl5Sb

Alexandria ALEX

Alex-ID: agm006111126 · Space group: Immm (#71)

Basic Information

Formula
Pm6Tl5Sb
Alex-ID
agm006111126
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
347.72
ų
Cell a
5.1896
Å
Cell b
9.2411
Å
Cell c
9.2411
Å
α angle
113.81
°
β angle
106.31
°
γ angle
106.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Tl5Sb
Sb
1.00 · 8.3%
Tl
5.00 · 41.7%
Pm
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0514
eV/atom
Formation energy
-0.4724
eV/atom
Corrected total energy
-50.1259
eV
Raw total energy
-50.1259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
8.5579
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

PmTl PmSb

Computed at

2023-09-05 15:33:26.598931

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: agm006111126).

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 agm006111126
data_agm006111126
_cell_length_a     5.18955
_cell_length_b     9.24113
_cell_length_c     9.24107
_cell_angle_alpha  113.80849
_cell_angle_beta   106.31144
_cell_angle_gamma  106.31141
_cell_volume       347.71586
_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
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.50000 0.17911 0.82090 1.00000
  Tl2 Tl 0.00001 0.33674 0.66327 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Tl4 Tl 0.99999 0.66326 0.33673 1.00000
  Tl5 Tl 0.50000 0.82089 0.17910 1.00000
  Pm1 Pm 0.24421 0.08059 0.40810 1.00000
  Pm2 Pm 0.75579 0.59191 0.91941 1.00000
  Pm3 Pm 0.74167 0.24171 0.24171 1.00000
  Pm4 Pm 0.25833 0.75829 0.75829 1.00000
  Pm5 Pm 0.24421 0.40809 0.08059 1.00000
  Pm6 Pm 0.75579 0.91941 0.59190 1.00000
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