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Ac(LaPr2)2

Alexandria ALEX

Alex-ID: agm024127541 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ac(LaPr2)2
Alex-ID
agm024127541
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.76
ų
Cell a
6.5058
Å
Cell b
6.5058
Å
Cell c
8.4057
Å
α angle
82.49
°
β angle
97.51
°
γ angle
131.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(LaPr2)2
Ac
1.00 · 14.3%
La
2.00 · 28.6%
Pr
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0243
eV/atom
Formation energy
0.0194
eV/atom
Corrected total energy
-32.9630
eV
Raw total energy
-32.9630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8702
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_415_spg12

Decomposition

La3Pr5 Ac Pr

Computed at

2025-05-03 08:24:03

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: agm024127541).

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 agm024127541
data_agm024127541
_cell_length_a     6.50576
_cell_length_b     6.50576
_cell_length_c     8.40568
_cell_angle_alpha  82.48653
_cell_angle_beta   97.51347
_cell_angle_gamma  131.48638
_cell_volume       263.75634
_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 0.42731 0.57269 0.28838 1.00000
  La2 La 0.57269 0.42731 0.71162 1.00000
  Pr1 Pr 0.28619 0.71381 0.85296 1.00000
  Pr2 Pr 0.71381 0.28619 0.14704 1.00000
  Pr3 Pr 0.85751 0.14249 0.56729 1.00000
  Pr4 Pr 0.14249 0.85751 0.43271 1.00000
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