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Ac2Pm4Y5

Alexandria ALEX

Alex-ID: agm003364337 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Pm4Y5
Alex-ID
agm003364337
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
396.14
ų
Cell a
6.8624
Å
Cell b
9.0911
Å
Cell c
10.5999
Å
α angle
40.40
°
β angle
71.11
°
γ angle
67.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pm4Y5
Ac
2.00 · 18.2%
Pm
4.00 · 36.4%
Y
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1579
eV/atom
Formation energy
0.1513
eV/atom
Corrected total energy
-57.8708
eV
Raw total energy
-57.8708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8648
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_184_spg12

Decomposition

Pm5Y PmY2 Ac

Computed at

2022-02-05 19:47:54.192154

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: agm003364337).

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 agm003364337
data_agm003364337
_cell_length_a     6.86244
_cell_length_b     9.09109
_cell_length_c     10.59991
_cell_angle_alpha  40.39587
_cell_angle_beta   71.11300
_cell_angle_gamma  67.82562
_cell_volume       396.14150
_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 0.20085 0.90116 0.69714 1.00000
  Ac2 Ac 0.79915 0.09884 0.30286 1.00000
  Pm1 Pm 0.41595 0.77013 0.39796 1.00000
  Pm2 Pm 0.58405 0.22987 0.60204 1.00000
  Pm3 Pm 0.75430 0.67910 0.81231 1.00000
  Pm4 Pm 0.24570 0.32090 0.18769 1.00000
  Y1 Y 0.17236 0.27508 0.90007 1.00000
  Y2 Y 0.82764 0.72492 0.09993 1.00000
  Y3 Y 0.00000 0.50000 0.50000 1.00000
  Y4 Y 0.65248 0.27508 0.90007 1.00000
  Y5 Y 0.34752 0.72492 0.09993 1.00000
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