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AcLa4PrEr2

Alexandria ALEX

Alex-ID: agm004771364 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
AcLa4PrEr2
Alex-ID
agm004771364
Elements
4
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.45
ų
Cell a
5.2506
Å
Cell b
6.4220
Å
Cell c
9.8267
Å
α angle
89.57
°
β angle
74.50
°
γ angle
65.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa4PrEr2
Ac
1.00 · 12.5%
La
4.00 · 50.0%
Pr
1.00 · 12.5%
Er
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0369
eV/atom
Formation energy
0.0302
eV/atom
Corrected total energy
-37.4864
eV
Raw total energy
-37.4864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
13.8384
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC2D4_445_spg12

Decomposition

La2Pr La5Pr LaEr2 Ac

Computed at

2022-07-16 18:34:04.985392

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: agm004771364).

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 agm004771364
data_agm004771364
_cell_length_a     5.25064
_cell_length_b     6.42198
_cell_length_c     9.82670
_cell_angle_alpha  89.56977
_cell_angle_beta   74.50455
_cell_angle_gamma  65.87040
_cell_volume       289.45177
_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 0.50000 0.50000 0.50000 1.00000
  La1 La 0.12374 0.12377 0.62874 1.00000
  La2 La 0.37408 0.37513 0.87671 1.00000
  La3 La 0.87626 0.87623 0.37126 1.00000
  La4 La 0.62592 0.62487 0.12329 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.74566 0.75471 0.75397 1.00000
  Er2 Er 0.25434 0.24529 0.24603 1.00000
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