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AcLa5Pr6

Alexandria ALEX

Alex-ID: agm003678751 · Space group: C2/m (#12)

Basic Information

Formula
AcLa5Pr6
Alex-ID
agm003678751
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
446.88
ų
Cell a
12.3764
Å
Cell b
6.5035
Å
Cell c
6.5117
Å
α angle
60.04
°
β angle
84.91
°
γ angle
79.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa5Pr6
Ac
1.00 · 8.3%
La
5.00 · 41.7%
Pr
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
0.0150
eV/atom
Corrected total energy
-57.2688
eV
Raw total energy
-57.2688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
21.7422
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_52_spg12

Decomposition

LaPr La3Pr5 Ac

Computed at

2022-04-09 22:43:15.388880

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: agm003678751).

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 agm003678751
data_agm003678751
_cell_length_a     12.37642
_cell_length_b     6.50349
_cell_length_c     6.51173
_cell_angle_alpha  60.04186
_cell_angle_beta   84.91136
_cell_angle_gamma  79.76894
_cell_volume       446.87990
_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
  La1 La 0.50000 0.16687 0.66625 1.00000
  La2 La 1.00000 0.33330 0.33340 1.00000
  La3 La 0.50000 0.50000 0.00000 1.00000
  La4 La 0.00000 0.66670 0.66660 1.00000
  La5 La 0.50000 0.83313 0.33375 1.00000
  Pr1 Pr 0.74815 0.08333 0.33531 1.00000
  Pr2 Pr 0.25185 0.58136 0.33531 1.00000
  Pr3 Pr 0.25203 0.25159 0.00000 1.00000
  Pr4 Pr 0.74797 0.74841 1.00000 1.00000
  Pr5 Pr 0.74815 0.41864 0.66469 1.00000
  Pr6 Pr 0.25185 0.91667 0.66469 1.00000
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