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Pm2(Pr2Tl)3

Alexandria ALEX

Alex-ID: agm003348628 · Space group: I4/mmm (#139)

Basic Information

Formula
Pm2(Pr2Tl)3
Alex-ID
agm003348628
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
383.62
ų
Cell a
5.5086
Å
Cell b
5.5086
Å
Cell c
13.2288
Å
α angle
102.02
°
β angle
102.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2(Pr2Tl)3
Pm
2.00 · 18.2%
Pr
6.00 · 54.5%
Tl
3.00 · 27.3%

Energy & Stability

Energy above hull
0.4221
eV/atom
Formation energy
0.1908
eV/atom
Corrected total energy
-43.2048
eV
Raw total energy
-43.2048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1950
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C6_185_spg139

Decomposition

Pm2Pr Pr5Tl3

Computed at

2022-02-02 19:02:59.146471

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: agm003348628).

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 agm003348628
data_agm003348628
_cell_length_a     5.50855
_cell_length_b     5.50855
_cell_length_c     13.22883
_cell_angle_alpha  102.01704
_cell_angle_beta   102.01704
_cell_angle_gamma  90.00000
_cell_volume       383.62231
_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 0.44261 0.44261 0.88522 1.00000
  Pm2 Pm 0.55739 0.55739 0.11478 1.00000
  Pr1 Pr 0.10054 0.60055 0.20109 1.00000
  Pr2 Pr 0.60054 0.10055 0.20109 1.00000
  Pr3 Pr 0.89946 0.39945 0.79891 1.00000
  Pr4 Pr 0.39946 0.89945 0.79891 1.00000
  Pr5 Pr 0.69939 0.69939 0.39877 1.00000
  Pr6 Pr 0.30061 0.30061 0.60123 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.82517 0.82517 0.65035 1.00000
  Tl3 Tl 0.17483 0.17483 0.34965 1.00000
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