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AcLaPr

Alexandria ALEX

Alex-ID: agm017496515 · Space group: Cmcm (#63)

Basic Information

Formula
AcLaPr
Alex-ID
agm017496515
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
236.24
ų
Cell a
8.4970
Å
Cell b
8.4970
Å
Cell c
5.4254
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.91
°

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
0.0299
eV/atom
Formation energy
0.0251
eV/atom
Corrected total energy
-27.4889
eV
Raw total energy
-27.4889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
12.1446
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC_627_spg63

Decomposition

LaPr Ac

Computed at

2025-04-15 01:23:20

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: agm017496515).

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 agm017496515
data_agm017496515
_cell_length_a     8.49698
_cell_length_b     8.49698
_cell_length_c     5.42543
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.90830
_cell_volume       236.23637
_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 0.58580 0.41420 0.75000 1.00000
  Ac2 Ac 0.41420 0.58580 0.25000 1.00000
  La1 La 0.91424 0.08576 0.75000 1.00000
  La2 La 0.08576 0.91424 0.25000 1.00000
  Pr1 Pr 0.25013 0.74987 0.75000 1.00000
  Pr2 Pr 0.74987 0.25013 0.25000 1.00000
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