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Pm12Pr7Tl

Alexandria ALEX

Alex-ID: agm005807858 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Pm12Pr7Tl
Alex-ID
agm005807858
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
714.41
ų
Cell a
8.9404
Å
Cell b
8.9404
Å
Cell c
8.9404
Å
α angle
89.21
°
β angle
89.21
°
γ angle
89.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm12Pr7Tl
Pm
12.00 · 60.0%
Pr
7.00 · 35.0%
Tl
1.00 · 5.0%

Energy & Stability

Energy above hull
0.2030
eV/atom
Formation energy
0.1583
eV/atom
Corrected total energy
-89.6945
eV
Raw total energy
-89.6945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
36.9075
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB7C12_23_spg148

Decomposition

Pm2Pr Pr5Tl3 Pm

Computed at

2023-07-16 08:01:17.703609

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: agm005807858).

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 agm005807858
data_agm005807858
_cell_length_a     8.94040
_cell_length_b     8.94040
_cell_length_c     8.94040
_cell_angle_alpha  89.20517
_cell_angle_beta   89.20517
_cell_angle_gamma  89.20517
_cell_volume       714.40806
_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 0.00225 0.33519 0.88665 1.00000
  Pm2 Pm 0.66481 0.11335 0.99775 1.00000
  Pm3 Pm 0.45963 0.12083 0.34296 1.00000
  Pm4 Pm 0.87917 0.65704 0.54037 1.00000
  Pm5 Pm 0.11335 0.99775 0.66481 1.00000
  Pm6 Pm 0.65704 0.54037 0.87917 1.00000
  Pm7 Pm 0.34296 0.45963 0.12083 1.00000
  Pm8 Pm 0.88665 0.00225 0.33519 1.00000
  Pm9 Pm 0.12083 0.34296 0.45963 1.00000
  Pm10 Pm 0.54037 0.87917 0.65704 1.00000
  Pm11 Pm 0.33519 0.88665 0.00225 1.00000
  Pm12 Pm 0.99775 0.66481 0.11335 1.00000
  Pr1 Pr 0.21238 0.61711 0.76466 1.00000
  Pr2 Pr 0.38289 0.23534 0.78762 1.00000
  Pr3 Pr 0.23534 0.78762 0.38289 1.00000
  Pr4 Pr 0.50000 0.50000 0.50000 1.00000
  Pr5 Pr 0.76466 0.21238 0.61711 1.00000
  Pr6 Pr 0.61711 0.76466 0.21238 1.00000
  Pr7 Pr 0.78762 0.38289 0.23534 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
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