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Pm12Y5Th2

Alexandria ALEX

Alex-ID: agm005648391 · Space group: C2/m (#12)

Basic Information

Formula
Pm12Y5Th2
Alex-ID
agm005648391
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
654.65
ų
Cell a
7.1042
Å
Cell b
8.7644
Å
Cell c
11.7430
Å
α angle
109.08
°
β angle
107.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm12Y5Th2
Pm
12.00 · 63.2%
Y
5.00 · 26.3%
Th
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1570
eV/atom
Formation energy
0.1512
eV/atom
Corrected total energy
-101.2940
eV
Raw total energy
-101.2940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.3112
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_201_spg12

Decomposition

Pm5Y Y2Th3 PmY2

Computed at

2023-06-26 15:04:56.189962

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: agm005648391).

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 agm005648391
data_agm005648391
_cell_length_a     7.10424
_cell_length_b     8.76436
_cell_length_c     11.74302
_cell_angle_alpha  109.07886
_cell_angle_beta   107.60708
_cell_angle_gamma  90.00000
_cell_volume       654.65445
_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 0.85969 0.94172 0.71939 1.00000
  Pm2 Pm 0.45324 0.79354 0.40028 1.00000
  Pm3 Pm 0.94703 0.79354 0.40028 1.00000
  Pm4 Pm 0.36255 0.38749 0.21335 1.00000
  Pm5 Pm 0.85080 0.38749 0.21335 1.00000
  Pm6 Pm 0.54628 0.69940 0.09257 1.00000
  Pm7 Pm 0.45372 0.30060 0.90743 1.00000
  Pm8 Pm 0.63745 0.61251 0.78665 1.00000
  Pm9 Pm 0.14920 0.61251 0.78665 1.00000
  Pm10 Pm 0.54676 0.20646 0.59972 1.00000
  Pm11 Pm 0.05297 0.20646 0.59972 1.00000
  Pm12 Pm 0.14031 0.05828 0.28061 1.00000
  Y1 Y 0.75113 0.50826 0.50225 1.00000
  Y2 Y 0.64948 0.09713 0.29897 1.00000
  Y3 Y 0.00000 0.50000 0.00000 1.00000
  Y4 Y 0.35052 0.90287 0.70103 1.00000
  Y5 Y 0.24887 0.49174 0.49775 1.00000
  Th1 Th 0.74963 0.00000 0.00000 1.00000
  Th2 Th 0.25037 1.00000 1.00000 1.00000
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