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Pm2Pr12Th

Alexandria ALEX

Alex-ID: agm005807227 · Space group: P4/nbm (#125)

Alexandria Database API

Basic Information

Formula
Pm2Pr12Th
Alex-ID
agm005807227
Elements
3
Sites
30
Space group
P4/nbm (#125)
Crystal system
tetragonal
Volume
1,137.02
ų
Cell a
6.6571
Å
Cell b
6.6571
Å
Cell c
25.6566
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Pr12Th
Pm
4.00 · 13.3%
Pr
24.00 · 80.0%
Th
2.00 · 6.7%

Energy & Stability

Energy above hull
0.3343
eV/atom
Formation energy
0.3337
eV/atom
Corrected total energy
-138.6501
eV
Raw total energy
-138.6501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
40.6092
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C12_70_spg125

Decomposition

Pm2Pr Pr Th

Computed at

2023-07-17 19:49:28.620240

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: agm005807227).

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 agm005807227
data_agm005807227
_cell_length_a     6.65711
_cell_length_b     6.65711
_cell_length_c     25.65656
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99994
_cell_volume       1137.02291
_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 0.50000 0.00000 0.26729 1.00000
  Pm2 Pm 0.00000 0.50000 0.26729 1.00000
  Pm3 Pm 0.00000 0.50000 0.73271 1.00000
  Pm4 Pm 0.50000 0.00000 0.73271 1.00000
  Pr1 Pr 0.50000 0.50000 0.78701 1.00000
  Pr2 Pr 0.00000 0.00000 0.78701 1.00000
  Pr3 Pr 0.69004 0.80996 0.88977 1.00000
  Pr4 Pr 0.19004 0.69004 0.88977 1.00000
  Pr5 Pr 0.00000 0.00000 0.33649 1.00000
  Pr6 Pr 0.30996 0.80996 0.11023 1.00000
  Pr7 Pr 0.83206 0.33206 0.56268 1.00000
  Pr8 Pr 0.50000 0.50000 0.33649 1.00000
  Pr9 Pr 0.30996 0.19004 0.88977 1.00000
  Pr10 Pr 0.80996 0.69004 0.11023 1.00000
  Pr11 Pr 0.33206 0.16794 0.56268 1.00000
  Pr12 Pr 0.66794 0.16794 0.43732 1.00000
  Pr13 Pr 0.00000 0.00000 0.66351 1.00000
  Pr14 Pr 0.16794 0.33206 0.43732 1.00000
  Pr15 Pr 0.19004 0.30996 0.11023 1.00000
  Pr16 Pr 0.83206 0.66794 0.43732 1.00000
  Pr17 Pr 0.66794 0.83206 0.56268 1.00000
  Pr18 Pr 0.00000 0.00000 0.21299 1.00000
  Pr19 Pr 0.16794 0.66794 0.56268 1.00000
  Pr20 Pr 0.50000 0.50000 0.66351 1.00000
  Pr21 Pr 0.80996 0.30996 0.88977 1.00000
  Pr22 Pr 0.50000 0.50000 0.21299 1.00000
  Pr23 Pr 0.33206 0.83206 0.43732 1.00000
  Pr24 Pr 0.69004 0.19004 0.11023 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.50000 0.00000 1.00000
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