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Ac2La5Pr2

Alexandria ALEX

Alex-ID: agm009263443 · Space group: P-1 (#2)

Basic Information

Formula
Ac2La5Pr2
Alex-ID
agm009263443
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
345.53
ų
Cell a
6.5600
Å
Cell b
6.5741
Å
Cell c
8.4492
Å
α angle
82.61
°
β angle
74.99
°
γ angle
80.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2La5Pr2
Ac
2.00 · 22.2%
La
5.00 · 55.6%
Pr
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
0.0210
eV/atom
Corrected total energy
-42.2333
eV
Raw total energy
-42.2333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.7217
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_245_spg12

Decomposition

La5Pr La2Pr Ac

Computed at

2024-05-04 10:57:33.134683

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: agm009263443).

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 agm009263443
data_agm009263443
_cell_length_a     6.55999
_cell_length_b     6.57412
_cell_length_c     8.44918
_cell_angle_alpha  82.61048
_cell_angle_beta   74.98831
_cell_angle_gamma  80.30496
_cell_volume       345.53385
_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 0.11687 0.22138 0.55712 1.00000
  Ac2 Ac 0.88313 0.77862 0.44288 1.00000
  La1 La 0.66503 0.33466 0.32702 1.00000
  La2 La 0.55612 0.11267 0.78321 1.00000
  La3 La 0.44388 0.88733 0.21679 1.00000
  La4 La 0.33497 0.66534 0.67298 1.00000
  La5 La 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.22354 0.44285 0.10652 1.00000
  Pr2 Pr 0.77646 0.55715 0.89348 1.00000
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