Navigation

HEAS Data Platform · Materials Science Database

AcPm6Y

Alexandria ALEX

Alex-ID: agm005759251 · Space group: P-1 (#2)

Basic Information

Formula
AcPm6Y
Alex-ID
agm005759251
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
283.64
ų
Cell a
6.8780
Å
Cell b
6.8560
Å
Cell c
6.9789
Å
α angle
91.11
°
β angle
60.06
°
γ angle
85.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPm6Y
Ac
1.00 · 12.5%
Pm
6.00 · 75.0%
Y
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1806
eV/atom
Formation energy
0.1783
eV/atom
Corrected total energy
-37.6487
eV
Raw total energy
-37.6487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
12.2086
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_253_spg12

Decomposition

Pm5Y Ac Pm

Computed at

2023-07-25 08:51:11.307230

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: agm005759251).

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 agm005759251
data_agm005759251
_cell_length_a     6.87805
_cell_length_b     6.85595
_cell_length_c     6.97885
_cell_angle_alpha  91.11452
_cell_angle_beta   60.05626
_cell_angle_gamma  85.51629
_cell_volume       283.63839
_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 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.09211 0.72614 0.46122 1.00000
  Pm2 Pm 0.56509 0.74433 0.49028 1.00000
  Pm3 Pm 0.43491 0.25567 0.50972 1.00000
  Pm4 Pm 0.90789 0.27386 0.53878 1.00000
  Pm5 Pm 0.55322 0.74449 0.96906 1.00000
  Pm6 Pm 0.44678 0.25551 0.03094 1.00000
  Y1 Y 0.00000 0.50000 0.00000 1.00000
Get direct link