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Pm12Tl5H2

Alexandria ALEX

Alex-ID: agm003370149 · Space group: C2/m (#12)

Basic Information

Formula
Pm12Tl5H2
Alex-ID
agm003370149
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
579.38
ų
Cell a
9.6437
Å
Cell b
8.1339
Å
Cell c
9.4253
Å
α angle
100.70
°
β angle
90.00
°
γ angle
126.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm12Tl5H2
Pm
12.00 · 63.2%
Tl
5.00 · 26.3%
H
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1620
eV/atom
Formation energy
-0.1753
eV/atom
Corrected total energy
-78.6483
eV
Raw total energy
-78.6483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.7127
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_162_spg12

Decomposition

Pm2TlH2 Pm2Tl Pm

Computed at

2022-02-06 22:13:25.846063

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: agm003370149).

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 agm003370149
data_agm003370149
_cell_length_a     9.64370
_cell_length_b     8.13394
_cell_length_c     9.42529
_cell_angle_alpha  100.70072
_cell_angle_beta   90.00000
_cell_angle_gamma  126.35641
_cell_volume       579.37544
_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 0.94691 0.89382 0.16168 1.00000
  Pm2 Pm 0.15479 0.72069 0.92722 1.00000
  Pm3 Pm 0.56590 0.72069 0.92722 1.00000
  Pm4 Pm 0.14652 0.71838 0.42701 1.00000
  Pm5 Pm 0.57186 0.71838 0.42701 1.00000
  Pm6 Pm 0.50258 0.00516 0.74212 1.00000
  Pm7 Pm 0.49742 0.99484 0.25788 1.00000
  Pm8 Pm 0.85348 0.28162 0.57299 1.00000
  Pm9 Pm 0.42814 0.28162 0.57299 1.00000
  Pm10 Pm 0.84521 0.27931 0.07278 1.00000
  Pm11 Pm 0.43410 0.27931 0.07278 1.00000
  Pm12 Pm 0.05309 0.10618 0.83832 1.00000
  Tl1 Tl 0.25619 0.51238 0.65137 1.00000
  Tl2 Tl 0.24510 0.49020 0.14763 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.75490 0.50980 0.85237 1.00000
  Tl5 Tl 0.74381 0.48762 0.34863 1.00000
  H1 H 0.85453 0.00000 1.00000 1.00000
  H2 H 0.14547 1.00000 0.00000 1.00000
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