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Ac6PmTl8

Alexandria ALEX

Alex-ID: agm072807764 · Space group: R-3 (#148)

Basic Information

Formula
Ac6PmTl8
Alex-ID
agm072807764
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
542.82
ų
Cell a
8.5937
Å
Cell b
8.5937
Å
Cell c
8.5937
Å
α angle
70.11
°
β angle
70.11
°
γ angle
70.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6PmTl8
Ac
6.00 · 40.0%
Pm
1.00 · 6.7%
Tl
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1457
eV/atom
Formation energy
-0.2238
eV/atom
Corrected total energy
-51.6880
eV
Raw total energy
-51.6880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0214
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_62_spg148

Decomposition

Ac3Tl5 PmTl AcTl

Computed at

2024-10-07 03:02:05.087479

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: agm072807764).

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 agm072807764
data_agm072807764
_cell_length_a     8.59374
_cell_length_b     8.59374
_cell_length_c     8.59374
_cell_angle_alpha  70.10881
_cell_angle_beta   70.10881
_cell_angle_gamma  70.10881
_cell_volume       542.81523
_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
  Ac1 Ac 0.83995 0.58507 0.34181 1.00000
  Ac2 Ac 0.58507 0.34181 0.83995 1.00000
  Ac3 Ac 0.34181 0.83995 0.58507 1.00000
  Ac4 Ac 0.16005 0.41493 0.65819 1.00000
  Ac5 Ac 0.41493 0.65819 0.16005 1.00000
  Ac6 Ac 0.65819 0.16005 0.41493 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.72632 0.72632 0.72632 1.00000
  Tl2 Tl 0.27368 0.27368 0.27368 1.00000
  Tl3 Tl 0.14910 0.59122 0.96901 1.00000
  Tl4 Tl 0.59122 0.96901 0.14910 1.00000
  Tl5 Tl 0.96901 0.14910 0.59122 1.00000
  Tl6 Tl 0.85090 0.40878 0.03099 1.00000
  Tl7 Tl 0.40878 0.03099 0.85090 1.00000
  Tl8 Tl 0.03099 0.85090 0.40878 1.00000
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