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Pm5TlTe5

Alexandria ALEX

Alex-ID: agm003673580 · Space group: C2/m (#12)

Basic Information

Formula
Pm5TlTe5
Alex-ID
agm003673580
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
378.29
ų
Cell a
6.3292
Å
Cell b
7.7435
Å
Cell c
8.9136
Å
α angle
106.76
°
β angle
90.00
°
γ angle
114.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5TlTe5
Pm
5.00 · 45.5%
Tl
1.00 · 9.1%
Te
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
-1.2566
eV/atom
Corrected total energy
-55.6503
eV
Raw total energy
-55.6503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0643
eV
DOS at Fermi level
2.8796
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_41_spg12

Decomposition

Pm4TlTe3 PmTl3 Pm5Te6

Computed at

2022-04-09 18:14:47.094092

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: agm003673580).

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 agm003673580
data_agm003673580
_cell_length_a     6.32924
_cell_length_b     7.74346
_cell_length_c     8.91358
_cell_angle_alpha  106.75821
_cell_angle_beta   90.00000
_cell_angle_gamma  114.12213
_cell_volume       378.28919
_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 0.83589 0.67179 0.16990 1.00000
  Pm2 Pm 0.83495 0.66989 0.66586 1.00000
  Pm3 Pm 0.50000 0.00000 0.00000 1.00000
  Pm4 Pm 0.16505 0.33011 0.33414 1.00000
  Pm5 Pm 0.16411 0.32821 0.83010 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.66677 0.33355 0.33571 1.00000
  Te2 Te 0.66597 0.33194 0.83065 1.00000
  Te3 Te 0.00000 0.00000 0.50000 1.00000
  Te4 Te 0.33403 0.66806 0.16935 1.00000
  Te5 Te 0.33323 0.66645 0.66429 1.00000
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