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Pm5Tl2Ge

Alexandria ALEX

Alex-ID: agm005997587 · Space group: Pbam (#55)

Basic Information

Formula
Pm5Tl2Ge
Alex-ID
agm005997587
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
475.93
ų
Cell a
5.1364
Å
Cell b
7.0649
Å
Cell c
13.1152
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Tl2Ge
Pm
10.00 · 62.5%
Tl
4.00 · 25.0%
Ge
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
-0.4314
eV/atom
Corrected total energy
-73.1078
eV
Raw total energy
-73.1078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9047
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_138_spg55

Decomposition

Pm5Tl4 Pm2Tl Pm5TlGe2

Computed at

2023-08-25 12:45:02

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: agm005997587).

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 agm005997587
data_agm005997587
_cell_length_a     5.13641
_cell_length_b     7.06489
_cell_length_c     13.11517
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       475.92587
_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 0.50000 1.00000
  Pm2 Pm 0.00000 0.50000 0.00000 1.00000
  Pm3 Pm 0.00000 0.86536 0.21654 1.00000
  Pm4 Pm 0.00000 0.13464 0.78346 1.00000
  Pm5 Pm 0.00000 0.63464 0.71654 1.00000
  Pm6 Pm 0.00000 0.36536 0.28346 1.00000
  Pm7 Pm 0.50000 0.67358 0.41448 1.00000
  Pm8 Pm 0.50000 0.32642 0.58552 1.00000
  Pm9 Pm 0.50000 0.82642 0.91448 1.00000
  Pm10 Pm 0.50000 0.17358 0.08552 1.00000
  Tl1 Tl 0.50000 0.60870 0.15940 1.00000
  Tl2 Tl 0.50000 0.39130 0.84060 1.00000
  Tl3 Tl 0.50000 0.89130 0.65940 1.00000
  Tl4 Tl 0.50000 0.10870 0.34060 1.00000
  Ge1 Ge 0.00000 0.50000 0.50000 1.00000
  Ge2 Ge 0.00000 0.00000 0.00000 1.00000
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