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Ac2Pm3PrY6

Alexandria ALEX

Alex-ID: agm004633332 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Pm3PrY6
Alex-ID
agm004633332
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
417.86
ų
Cell a
6.3950
Å
Cell b
6.3950
Å
Cell c
11.9886
Å
α angle
95.09
°
β angle
95.09
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pm3PrY6
Ac
2.00 · 16.7%
Pm
3.00 · 25.0%
Pr
1.00 · 8.3%
Y
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0673
eV/atom
Formation energy
0.0263
eV/atom
Corrected total energy
-65.7159
eV
Raw total energy
-65.7159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
13.8334
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

PmY2 Pm2PrY6 Ac12Pm5Pr

Computed at

2022-06-30 21:46:46.466463

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: agm004633332).

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 agm004633332
data_agm004633332
_cell_length_a     6.39496
_cell_length_b     6.39496
_cell_length_c     11.98858
_cell_angle_alpha  95.09476
_cell_angle_beta   95.09476
_cell_angle_gamma  119.99702
_cell_volume       417.85747
_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
  Ac1 Ac 0.33334 0.66666 0.00000 1.00000
  Ac2 Ac 0.66666 0.33334 0.00000 1.00000
  Pm1 Pm 0.16661 0.83339 0.50000 1.00000
  Pm2 Pm 0.83339 0.16661 0.50000 1.00000
  Pm3 Pm 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.91514 0.58367 0.74466 1.00000
  Y2 Y 0.75357 0.75357 0.25541 1.00000
  Y3 Y 0.08486 0.41633 0.25534 1.00000
  Y4 Y 0.58367 0.91514 0.74466 1.00000
  Y5 Y 0.24643 0.24643 0.74459 1.00000
  Y6 Y 0.41633 0.08486 0.25534 1.00000
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