Navigation

HEAS Data Platform · Materials Science Database

Ac2La3Pr2

Alexandria ALEX

Alex-ID: agm008709347 · Space group: C2/m (#12)

Basic Information

Formula
Ac2La3Pr2
Alex-ID
agm008709347
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
271.15
ų
Cell a
8.4485
Å
Cell b
8.4485
Å
Cell c
9.3171
Å
α angle
68.70
°
β angle
68.70
°
γ angle
26.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2La3Pr2
Ac
2.00 · 28.6%
La
3.00 · 42.9%
Pr
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
0.0169
eV/atom
Corrected total energy
-32.4491
eV
Raw total energy
-32.4491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7213
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_211_spg12

Decomposition

LaPr La2Pr Ac

Computed at

2024-05-10 01:16:07.534772

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: agm008709347).

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 agm008709347
data_agm008709347
_cell_length_a     8.44853
_cell_length_b     8.44853
_cell_length_c     9.31715
_cell_angle_alpha  68.70327
_cell_angle_beta   68.70327
_cell_angle_gamma  26.06545
_cell_volume       271.15014
_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 0.57306 0.57306 0.28431 1.00000
  Ac2 Ac 0.42694 0.42694 0.71569 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.14546 0.14546 0.57496 1.00000
  La3 La 0.85454 0.85454 0.42504 1.00000
  Pr1 Pr 0.28786 0.28786 0.14166 1.00000
  Pr2 Pr 0.71214 0.71214 0.85834 1.00000
Get direct link