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Ac6Pr

Alexandria ALEX

Alex-ID: agm005547321 · Space group: P4/nbm (#125)

Basic Information

Formula
Ac6Pr
Alex-ID
agm005547321
Elements
2
Sites
14
Space group
P4/nbm (#125)
Crystal system
tetragonal
Volume
646.48
ų
Cell a
7.2072
Å
Cell b
7.2072
Å
Cell c
12.4455
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Pr
Ac
12.00 · 85.7%
Pr
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2922
eV/atom
Formation energy
0.2922
eV/atom
Corrected total energy
-54.7789
eV
Raw total energy
-54.7789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
20.2499
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_102_spg125

Decomposition

Pr Ac

Computed at

2023-05-29 09:19:45.176040

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: agm005547321).

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 agm005547321
data_agm005547321
_cell_length_a     7.20725
_cell_length_b     7.20725
_cell_length_c     12.44553
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       646.47605
_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 0.50000 0.50000 0.13944 1.00000
  Ac2 Ac 0.00000 0.00000 0.13944 1.00000
  Ac3 Ac 0.00000 0.00000 0.86056 1.00000
  Ac4 Ac 0.50000 0.50000 0.86056 1.00000
  Ac5 Ac 0.82848 0.67152 0.36261 1.00000
  Ac6 Ac 0.32848 0.82848 0.36261 1.00000
  Ac7 Ac 0.67152 0.17152 0.36261 1.00000
  Ac8 Ac 0.17152 0.32848 0.36261 1.00000
  Ac9 Ac 0.67152 0.82848 0.63739 1.00000
  Ac10 Ac 0.17152 0.67152 0.63739 1.00000
  Ac11 Ac 0.82848 0.32848 0.63739 1.00000
  Ac12 Ac 0.32848 0.17152 0.63739 1.00000
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.50000 0.00000 1.00000
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