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Ac6PmY

Alexandria ALEX

Alex-ID: agm005759245 · Space group: C2/m (#12)

Basic Information

Formula
Ac6PmY
Alex-ID
agm005759245
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
338.35
ų
Cell a
6.3758
Å
Cell b
9.3554
Å
Cell c
9.3673
Å
α angle
40.53
°
β angle
70.10
°
γ angle
70.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6PmY
Ac
6.00 · 75.0%
Pm
1.00 · 12.5%
Y
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1090
eV/atom
Formation energy
0.1071
eV/atom
Corrected total energy
-35.0075
eV
Raw total energy
-35.0075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0237
eV
DOS at Fermi level
14.0320
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_255_spg139

Decomposition

Pm5Y PmY2 Ac

Computed at

2023-07-25 08:36:37.458661

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: agm005759245).

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 agm005759245
data_agm005759245
_cell_length_a     6.37580
_cell_length_b     9.35539
_cell_length_c     9.36734
_cell_angle_alpha  40.53283
_cell_angle_beta   70.10366
_cell_angle_gamma  70.07828
_cell_volume       338.34993
_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 0.25058 0.79346 0.70539 1.00000
  Ac2 Ac 0.38090 0.15207 0.08611 1.00000
  Ac3 Ac 0.88116 0.58743 0.65025 1.00000
  Ac4 Ac 0.61910 0.84793 0.91389 1.00000
  Ac5 Ac 0.74942 0.20654 0.29461 1.00000
  Ac6 Ac 0.11884 0.41257 0.34975 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
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