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Pm12Tl5Co2

Alexandria ALEX

Alex-ID: agm003371377 · Space group: C2/m (#12)

Basic Information

Formula
Pm12Tl5Co2
Alex-ID
agm003371377
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
643.09
ų
Cell a
7.8175
Å
Cell b
9.4332
Å
Cell c
10.0137
Å
α angle
105.33
°
β angle
90.00
°
γ angle
114.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm12Tl5Co2
Pm
12.00 · 63.2%
Tl
5.00 · 26.3%
Co
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1946
eV/atom
Formation energy
-0.0611
eV/atom
Corrected total energy
-84.2465
eV
Raw total energy
-84.2465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.4672
Total magnetisation
0.0022
μB

Additional Information

Prototype ID

A2B5C12_4_spg12

Decomposition

Pm5Tl2Co Pm2Tl

Computed at

2022-02-06 17:24:25.721187

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: agm003371377).

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 agm003371377
data_agm003371377
_cell_length_a     7.81749
_cell_length_b     9.43319
_cell_length_c     10.01369
_cell_angle_alpha  105.32872
_cell_angle_beta   90.00000
_cell_angle_gamma  114.47907
_cell_volume       643.09450
_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 0.00002 0.00004 0.17849 1.00000
  Pm2 Pm 0.11111 0.68711 0.92101 1.00000
  Pm3 Pm 0.57599 0.68711 0.92101 1.00000
  Pm4 Pm 0.09147 0.69315 0.42277 1.00000
  Pm5 Pm 0.60168 0.69315 0.42277 1.00000
  Pm6 Pm 0.50135 0.00270 0.77159 1.00000
  Pm7 Pm 0.49865 0.99730 0.22841 1.00000
  Pm8 Pm 0.90853 0.30685 0.57723 1.00000
  Pm9 Pm 0.39832 0.30685 0.57723 1.00000
  Pm10 Pm 0.88889 0.31289 0.07899 1.00000
  Pm11 Pm 0.42401 0.31289 0.07899 1.00000
  Pm12 Pm 0.99998 0.99996 0.82151 1.00000
  Tl1 Tl 0.30711 0.61422 0.63981 1.00000
  Tl2 Tl 0.30341 0.60683 0.16263 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.69659 0.39317 0.83737 1.00000
  Tl5 Tl 0.69289 0.38578 0.36019 1.00000
  Co1 Co 0.70809 0.00000 0.00000 1.00000
  Co2 Co 0.29191 1.00000 0.00000 1.00000
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