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Pm8Pr5Th

Alexandria ALEX

Alex-ID: agm006113335 · Space group: I-4 (#82)

Basic Information

Formula
Pm8Pr5Th
Alex-ID
agm006113335
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
499.69
ų
Cell a
8.6608
Å
Cell b
8.6608
Å
Cell c
8.6608
Å
α angle
110.43
°
β angle
107.57
°
γ angle
110.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8Pr5Th
Pm
8.00 · 57.1%
Pr
5.00 · 35.7%
Th
1.00 · 7.1%

Energy & Stability

Energy above hull
0.2689
eV/atom
Formation energy
0.2663
eV/atom
Corrected total energy
-65.6188
eV
Raw total energy
-65.6188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.8673
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB5C8_156_spg5

Decomposition

Pm2Pr Pr Th

Computed at

2023-08-11 06:22:20.041585

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: agm006113335).

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 agm006113335
data_agm006113335
_cell_length_a     8.66082
_cell_length_b     8.66082
_cell_length_c     8.66081
_cell_angle_alpha  110.42799
_cell_angle_beta   107.57411
_cell_angle_gamma  110.42802
_cell_volume       499.68827
_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 0.16133 0.72921 0.06559 1.00000
  Pm2 Pm 0.93441 0.09573 0.66362 1.00000
  Pm3 Pm 0.73985 0.26104 0.34240 1.00000
  Pm4 Pm 0.65760 0.39745 0.91864 1.00000
  Pm5 Pm 0.52119 0.60255 0.26015 1.00000
  Pm6 Pm 0.56788 0.90427 0.83867 1.00000
  Pm7 Pm 0.33638 0.27079 0.43212 1.00000
  Pm8 Pm 0.08136 0.73896 0.47881 1.00000
  Pr1 Pr 0.02625 0.31867 0.12797 1.00000
  Pr2 Pr 0.87203 0.89828 0.19069 1.00000
  Pr3 Pr 0.80931 0.68133 0.70758 1.00000
  Pr4 Pr 0.50000 0.00000 0.50000 1.00000
  Pr5 Pr 0.29242 0.10172 0.97375 1.00000
  Th1 Th 0.25000 0.50000 0.75000 1.00000
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