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AcLa4PrSm2

Alexandria ALEX

Alex-ID: agm004771321 · Space group: C2/m (#12)

Basic Information

Formula
AcLa4PrSm2
Alex-ID
agm004771321
Elements
4
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
296.26
ų
Cell a
5.2784
Å
Cell b
6.4758
Å
Cell c
9.9148
Å
α angle
89.70
°
β angle
74.56
°
γ angle
65.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa4PrSm2
Ac
1.00 · 12.5%
La
4.00 · 50.0%
Pr
1.00 · 12.5%
Sm
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0320
eV/atom
Formation energy
0.0258
eV/atom
Corrected total energy
-37.8429
eV
Raw total energy
-37.8429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
15.3209
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_445_spg12

Decomposition

La5Pr La3PrSm4 Ac

Computed at

2022-07-16 18:16:55.077054

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: agm004771321).

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 agm004771321
data_agm004771321
_cell_length_a     5.27842
_cell_length_b     6.47579
_cell_length_c     9.91476
_cell_angle_alpha  89.70213
_cell_angle_beta   74.56231
_cell_angle_gamma  65.94892
_cell_volume       296.25602
_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 0.12353 0.12420 0.62874 1.00000
  La2 La 0.37361 0.37593 0.87684 1.00000
  La3 La 0.87647 0.87580 0.37126 1.00000
  La4 La 0.62639 0.62407 0.12316 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.74482 0.75626 0.75409 1.00000
  Sm2 Sm 0.25518 0.24374 0.24591 1.00000
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