Navigation

HEAS Data Platform · Materials Science Database

Ac8La2Pr3

Alexandria ALEX

Alex-ID: agm003356757 · Space group: Cmmm (#65)

Basic Information

Formula
Ac8La2Pr3
Alex-ID
agm003356757
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
563.92
ų
Cell a
6.2262
Å
Cell b
8.3759
Å
Cell c
11.5962
Å
α angle
111.17
°
β angle
90.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8La2Pr3
Ac
8.00 · 61.5%
La
2.00 · 15.4%
Pr
3.00 · 23.1%

Energy & Stability

Energy above hull
0.2023
eV/atom
Formation energy
0.1998
eV/atom
Corrected total energy
-54.4770
eV
Raw total energy
-54.4770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.1323
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C8_150_spg65

Decomposition

LaPr La3Pr5 Ac

Computed at

2022-02-03 07:12:24.909311

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: agm003356757).

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 agm003356757
data_agm003356757
_cell_length_a     6.22618
_cell_length_b     8.37593
_cell_length_c     11.59616
_cell_angle_alpha  111.17090
_cell_angle_beta   90.02282
_cell_angle_gamma  90.00000
_cell_volume       563.92492
_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 0.00060 0.67203 0.34405 1.00000
  Ac2 Ac 0.99940 0.32797 0.65595 1.00000
  Ac3 Ac 0.99991 0.13279 0.26558 1.00000
  Ac4 Ac 0.00009 0.86721 0.73442 1.00000
  Ac5 Ac 0.49973 0.60613 0.79192 1.00000
  Ac6 Ac 0.49973 0.18579 0.79192 1.00000
  Ac7 Ac 0.50027 0.81421 0.20808 1.00000
  Ac8 Ac 0.50027 0.39387 0.20808 1.00000
  La1 La 0.49925 0.24258 0.48516 1.00000
  La2 La 0.50075 0.75742 0.51484 1.00000
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 1.00000 0.29033 1.00000 1.00000
  Pr3 Pr 0.00000 0.70967 0.00000 1.00000
Get direct link