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AcLa4Pr2Th

Alexandria ALEX

Alex-ID: agm004771370 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
AcLa4Pr2Th
Alex-ID
agm004771370
Elements
4
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.64
ų
Cell a
5.2484
Å
Cell b
6.4738
Å
Cell c
9.9114
Å
α angle
90.02
°
β angle
74.65
°
γ angle
66.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa4Pr2Th
Ac
1.00 · 12.5%
La
4.00 · 50.0%
Pr
2.00 · 25.0%
Th
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0477
eV/atom
Formation energy
0.0398
eV/atom
Corrected total energy
-40.4903
eV
Raw total energy
-40.4903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.5824
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_445_spg12

Decomposition

LaPr La2Pr Ac LaTh4

Computed at

2022-07-16 18:13:30.307010

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: agm004771370).

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 agm004771370
data_agm004771370
_cell_length_a     5.24840
_cell_length_b     6.47375
_cell_length_c     9.91144
_cell_angle_alpha  90.01908
_cell_angle_beta   74.64702
_cell_angle_gamma  66.08630
_cell_volume       294.64266
_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 0.50000 1.00000
  La1 La 0.12033 0.12340 0.63595 1.00000
  La2 La 0.37018 0.37472 0.88493 1.00000
  La3 La 0.87967 0.87660 0.36405 1.00000
  La4 La 0.62982 0.62528 0.11507 1.00000
  Pr1 Pr 0.73418 0.76854 0.76309 1.00000
  Pr2 Pr 0.26582 0.23146 0.23691 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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