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Ac3La4Sm

Alexandria ALEX

Alex-ID: agm006006392 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ac3La4Sm
Alex-ID
agm006006392
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
314.84
ų
Cell a
5.4026
Å
Cell b
6.6054
Å
Cell c
10.1049
Å
α angle
89.74
°
β angle
74.49
°
γ angle
65.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3La4Sm
Ac
3.00 · 37.5%
Sm
1.00 · 12.5%
La
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0296
eV/atom
Formation energy
0.0269
eV/atom
Corrected total energy
-36.5438
eV
Raw total energy
-36.5438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
16.0865
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_370_spg12

Decomposition

La5Sm LaSm Ac

Computed at

2023-09-28 07:02:37.248609

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: agm006006392).

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 agm006006392
data_agm006006392
_cell_length_a     5.40259
_cell_length_b     6.60543
_cell_length_c     10.10492
_cell_angle_alpha  89.74188
_cell_angle_beta   74.49487
_cell_angle_gamma  65.86106
_cell_volume       314.83852
_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 0.74189 0.76049 0.75572 1.00000
  Ac2 Ac 0.25811 0.23951 0.24428 1.00000
  Ac3 Ac 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  La1 La 0.87887 0.87113 0.37114 1.00000
  La2 La 0.12113 0.12887 0.62886 1.00000
  La3 La 0.37110 0.37958 0.87822 1.00000
  La4 La 0.62890 0.62042 0.12178 1.00000
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