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Ac2Pm5Y2

Alexandria ALEX

Alex-ID: agm005565271 · Space group: P-1 (#2)

Basic Information

Formula
Ac2Pm5Y2
Alex-ID
agm005565271
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
332.38
ų
Cell a
3.6958
Å
Cell b
12.4641
Å
Cell c
10.5533
Å
α angle
48.01
°
β angle
100.30
°
γ angle
81.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pm5Y2
Ac
2.00 · 22.2%
Pm
5.00 · 55.6%
Y
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0910
eV/atom
Formation energy
0.0874
eV/atom
Corrected total energy
-44.1097
eV
Raw total energy
-44.1097
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.5192
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_593_spg12

Decomposition

Pm5Y PmY2 Ac

Computed at

2023-06-03 13:35:29.676120

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: agm005565271).

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 agm005565271
data_agm005565271
_cell_length_a     3.69579
_cell_length_b     12.46409
_cell_length_c     10.55328
_cell_angle_alpha  48.00801
_cell_angle_beta   100.30306
_cell_angle_gamma  81.96970
_cell_volume       332.37734
_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 0.71697 0.67664 0.11664 1.00000
  Ac2 Ac 0.28303 0.32336 0.88336 1.00000
  Pm1 Pm 0.84330 0.72030 0.43069 1.00000
  Pm2 Pm 0.15670 0.27970 0.56931 1.00000
  Pm3 Pm 0.56493 0.65153 0.78182 1.00000
  Pm4 Pm 0.43507 0.34847 0.21818 1.00000
  Pm5 Pm 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.85483 0.97013 0.67238 1.00000
  Y2 Y 0.14517 0.02987 0.32762 1.00000
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