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AcLaPr

Alexandria ALEX

Alex-ID: agm003598545 · Space group: C2/m (#12)

Basic Information

Formula
AcLaPr
Alex-ID
agm003598545
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
236.25
ų
Cell a
3.8315
Å
Cell b
6.6348
Å
Cell c
10.0475
Å
α angle
77.19
°
β angle
79.01
°
γ angle
73.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLaPr
Ac
2.00 · 33.3%
La
2.00 · 33.3%
Pr
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
0.0264
eV/atom
Corrected total energy
-27.4813
eV
Raw total energy
-27.4813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
11.8589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_672_spg12

Decomposition

LaPr Ac

Computed at

2022-03-07 09:33:42.400888

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: agm003598545).

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 agm003598545
data_agm003598545
_cell_length_a     3.83150
_cell_length_b     6.63483
_cell_length_c     10.04749
_cell_angle_alpha  77.19083
_cell_angle_beta   79.00814
_cell_angle_gamma  73.21739
_cell_volume       236.25144
_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 0.83331 0.74382 0.58956 1.00000
  Ac2 Ac 0.16669 0.25618 0.41044 1.00000
  La1 La 0.50130 0.23899 0.75842 1.00000
  La2 La 0.49870 0.76101 0.24158 1.00000
  Pr1 Pr 0.83408 0.25432 0.07751 1.00000
  Pr2 Pr 0.16592 0.74568 0.92249 1.00000
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