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Pm8Y5Th

Alexandria ALEX

Alex-ID: agm006100717 · Space group: I-4 (#82)

Basic Information

Formula
Pm8Y5Th
Alex-ID
agm006100717
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
484.23
ų
Cell a
8.5719
Å
Cell b
8.5720
Å
Cell c
8.5719
Å
α angle
110.68
°
β angle
107.08
°
γ angle
110.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8Y5Th
Pm
8.00 · 57.1%
Y
5.00 · 35.7%
Th
1.00 · 7.1%

Energy & Stability

Energy above hull
0.2918
eV/atom
Formation energy
0.2853
eV/atom
Corrected total energy
-73.7489
eV
Raw total energy
-73.7489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.5535
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Pm5Y Y2Th3 PmY2

Computed at

2023-08-11 08:53:32.349520

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: agm006100717).

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 agm006100717
data_agm006100717
_cell_length_a     8.57190
_cell_length_b     8.57202
_cell_length_c     8.57190
_cell_angle_alpha  110.67875
_cell_angle_beta   107.08122
_cell_angle_gamma  110.67917
_cell_volume       484.23302
_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 0.14704 0.71826 0.06577 1.00000
  Pm2 Pm 0.93423 0.08127 0.65248 1.00000
  Pm3 Pm 0.74109 0.26664 0.34480 1.00000
  Pm4 Pm 0.65520 0.39629 0.92184 1.00000
  Pm5 Pm 0.52556 0.60371 0.25892 1.00000
  Pm6 Pm 0.57122 0.91873 0.85296 1.00000
  Pm7 Pm 0.34751 0.28174 0.42878 1.00000
  Pm8 Pm 0.07816 0.73336 0.47444 1.00000
  Y1 Y 0.03055 0.31125 0.11996 1.00000
  Y2 Y 0.88004 0.91059 0.19129 1.00000
  Y3 Y 0.80870 0.68875 0.71930 1.00000
  Y4 Y 0.50000 0.00000 0.50000 1.00000
  Y5 Y 0.28070 0.08941 0.96945 1.00000
  Th1 Th 0.25000 0.50000 0.75000 1.00000
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