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Ac6PmPr2

Alexandria ALEX

Alex-ID: agm003482829 · Space group: P-6m2 (#187)

Basic Information

Formula
Ac6PmPr2
Alex-ID
agm003482829
Elements
3
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
382.95
ų
Cell a
3.9042
Å
Cell b
3.9042
Å
Cell c
29.0093
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6PmPr2
Ac
6.00 · 66.7%
Pm
1.00 · 11.1%
Pr
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1300
eV/atom
Formation energy
0.0766
eV/atom
Corrected total energy
-38.2793
eV
Raw total energy
-38.2793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.3047
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C6_638_spg187

Decomposition

Ac Ac12Pm5Pr Pr

Computed at

2022-03-10 14:02:49.826402

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: agm003482829).

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 agm003482829
data_agm003482829
_cell_length_a     3.90424
_cell_length_b     3.90424
_cell_length_c     29.00935
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       382.94997
_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 0.66667 0.33333 0.89455 1.00000
  Ac2 Ac 0.33333 0.66667 0.43423 1.00000
  Ac3 Ac 0.33333 0.66667 0.77986 1.00000
  Ac4 Ac 0.33333 0.66667 0.22014 1.00000
  Ac5 Ac 0.33333 0.66667 0.56577 1.00000
  Ac6 Ac 0.66667 0.33333 0.10545 1.00000
  Pm1 Pm 0.33333 0.66667 0.00000 1.00000
  Pr1 Pr 0.66667 0.33333 0.32910 1.00000
  Pr2 Pr 0.66667 0.33333 0.67090 1.00000
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