Navigation

HEAS Data Platform · Materials Science Database

AcLa6Pr5

Alexandria ALEX

Alex-ID: agm006117780 · Space group: C2/m (#12)

Basic Information

Formula
AcLa6Pr5
Alex-ID
agm006117780
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
446.77
ų
Cell a
6.5005
Å
Cell b
8.3742
Å
Cell c
8.3742
Å
α angle
84.27
°
β angle
97.36
°
γ angle
97.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa6Pr5
Pr
5.00 · 41.7%
Ac
1.00 · 8.3%
La
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0221
eV/atom
Formation energy
0.0154
eV/atom
Corrected total energy
-57.4082
eV
Raw total energy
-57.4082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
22.6785
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_48_spg12

Decomposition

LaPr La2Pr Ac

Computed at

2023-08-30 03:10:14.878360

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: agm006117780).

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 agm006117780
data_agm006117780
_cell_length_a     6.50046
_cell_length_b     8.37422
_cell_length_c     8.37423
_cell_angle_alpha  84.26767
_cell_angle_beta   97.35892
_cell_angle_gamma  97.35873
_cell_volume       446.76551
_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
  Pr1 Pr 0.50000 0.16921 0.83080 1.00000
  Pr2 Pr 0.00000 0.33548 0.66452 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Pr4 Pr 1.00000 0.66452 0.33548 1.00000
  Pr5 Pr 0.50000 0.83079 0.16920 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  La1 La 0.24992 0.08418 0.41977 1.00000
  La2 La 0.75008 0.58023 0.91582 1.00000
  La3 La 0.74593 0.25168 0.25168 1.00000
  La4 La 0.25407 0.74832 0.74832 1.00000
  La5 La 0.24992 0.41977 0.08418 1.00000
  La6 La 0.75008 0.91582 0.58023 1.00000
Get direct link