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Ac2PmY6

Alexandria ALEX

Alex-ID: agm005679580 · Space group: P2/m (#10)

Basic Information

Formula
Ac2PmY6
Alex-ID
agm005679580
Elements
3
Sites
9
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
322.17
ų
Cell a
3.6562
Å
Cell b
8.8522
Å
Cell c
10.1675
Å
α angle
101.76
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2PmY6
Ac
2.00 · 22.2%
Pm
1.00 · 11.1%
Y
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1241
eV/atom
Formation energy
0.1192
eV/atom
Corrected total energy
-50.6731
eV
Raw total energy
-50.6731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.7804
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_2196_spg10

Decomposition

Pm2Y7 PmY8 Ac

Computed at

2023-07-10 14:50:58.311193

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: agm005679580).

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 agm005679580
data_agm005679580
_cell_length_a     3.65625
_cell_length_b     8.85222
_cell_length_c     10.16746
_cell_angle_alpha  101.76104
_cell_angle_beta   90.00259
_cell_angle_gamma  89.99724
_cell_volume       322.17035
_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 0.50002 0.69439 0.46355 1.00000
  Ac2 Ac 0.49998 0.30561 0.53645 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.00004 0.37749 0.21715 1.00000
  Y2 Y 0.00004 0.01895 0.67499 1.00000
  Y3 Y 0.99996 0.62251 0.78285 1.00000
  Y4 Y 0.50000 0.31888 0.90090 1.00000
  Y5 Y 0.99996 0.98105 0.32501 1.00000
  Y6 Y 0.50000 0.68112 0.09910 1.00000
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