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AcLaSm

Alexandria ALEX

Alex-ID: agm017271271 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
AcLaSm
Alex-ID
agm017271271
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
231.60
ų
Cell a
8.3939
Å
Cell b
8.3939
Å
Cell c
5.3934
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLaSm
Ac
2.00 · 33.3%
La
2.00 · 33.3%
Sm
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0435
eV/atom
Formation energy
0.0393
eV/atom
Corrected total energy
-27.2830
eV
Raw total energy
-27.2830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
12.2055
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1740_spg12

Decomposition

LaSm Ac

Computed at

2025-04-16 19:55:04

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: agm017271271).

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 agm017271271
data_agm017271271
_cell_length_a     8.39387
_cell_length_b     8.39387
_cell_length_c     5.39344
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.44923
_cell_volume       231.60013
_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 0.24926 0.75074 0.25000 1.00000
  Ac2 Ac 0.75074 0.24926 0.75000 1.00000
  La1 La 0.07821 0.92179 0.75000 1.00000
  La2 La 0.92179 0.07821 0.25000 1.00000
  Sm1 Sm 0.42036 0.57964 0.75000 1.00000
  Sm2 Sm 0.57964 0.42036 0.25000 1.00000
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