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Ac6Pm8Zn

Alexandria ALEX

Alex-ID: agm072915599 · Space group: R-3 (#148)

Basic Information

Formula
Ac6Pm8Zn
Alex-ID
agm072915599
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
565.28
ų
Cell a
8.6309
Å
Cell b
8.6309
Å
Cell c
8.6309
Å
α angle
72.02
°
β angle
72.02
°
γ angle
72.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Pm8Zn
Ac
6.00 · 40.0%
Pm
8.00 · 53.3%
Zn
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0829
eV/atom
Formation energy
0.0407
eV/atom
Corrected total energy
-63.3234
eV
Raw total energy
-63.3234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
23.2072
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C8_62_spg148

Decomposition

Pm2Zn Ac Pm

Computed at

2024-10-08 15:24:08.924659

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: agm072915599).

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 agm072915599
data_agm072915599
_cell_length_a     8.63086
_cell_length_b     8.63086
_cell_length_c     8.63086
_cell_angle_alpha  72.02355
_cell_angle_beta   72.02355
_cell_angle_gamma  72.02355
_cell_volume       565.28140
_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 0.82530 0.55191 0.38272 1.00000
  Ac2 Ac 0.55191 0.38272 0.82530 1.00000
  Ac3 Ac 0.38272 0.82530 0.55191 1.00000
  Ac4 Ac 0.17470 0.44809 0.61728 1.00000
  Ac5 Ac 0.44809 0.61728 0.17470 1.00000
  Ac6 Ac 0.61728 0.17470 0.44809 1.00000
  Pm1 Pm 0.75796 0.75796 0.75796 1.00000
  Pm2 Pm 0.24204 0.24204 0.24204 1.00000
  Pm3 Pm 0.11181 0.65446 0.95766 1.00000
  Pm4 Pm 0.65446 0.95766 0.11181 1.00000
  Pm5 Pm 0.95766 0.11181 0.65446 1.00000
  Pm6 Pm 0.88819 0.34554 0.04234 1.00000
  Pm7 Pm 0.34554 0.04234 0.88819 1.00000
  Pm8 Pm 0.04234 0.88819 0.34554 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
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