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La12Sm5Dy2

Alexandria ALEX

Alex-ID: agm005651277 · Space group: C2/m (#12)

Basic Information

Formula
La12Sm5Dy2
Alex-ID
agm005651277
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
675.05
ų
Cell a
5.9778
Å
Cell b
11.8250
Å
Cell c
11.8250
Å
α angle
57.10
°
β angle
76.10
°
γ angle
76.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La12Sm5Dy2
La
12.00 · 63.2%
Sm
5.00 · 26.3%
Dy
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1176
eV/atom
Formation energy
0.1125
eV/atom
Corrected total energy
-89.8167
eV
Raw total energy
-89.8167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.5178
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_46_spg12

Decomposition

La5Sm LaSm LaDy4

Computed at

2023-06-25 21:28:46.200189

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: agm005651277).

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 agm005651277
data_agm005651277
_cell_length_a     5.97780
_cell_length_b     11.82498
_cell_length_c     11.82497
_cell_angle_alpha  57.09798
_cell_angle_beta   76.10197
_cell_angle_gamma  76.10197
_cell_volume       675.05491
_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
  La1 La 0.00940 0.88118 0.88118 1.00000
  La2 La 0.20483 0.53068 0.07308 1.00000
  La3 La 0.20484 0.07308 0.53068 1.00000
  La4 La 0.61238 0.62308 0.20057 1.00000
  La5 La 0.61238 0.20056 0.62308 1.00000
  La6 La 0.15911 0.42195 0.42195 1.00000
  La7 La 0.84089 0.57805 0.57805 1.00000
  La8 La 0.38762 0.37692 0.79943 1.00000
  La9 La 0.38762 0.79944 0.37692 1.00000
  La10 La 0.79517 0.46932 0.92692 1.00000
  La11 La 0.79516 0.92692 0.46932 1.00000
  La12 La 0.99060 0.11882 0.11882 1.00000
  Sm1 Sm 0.42058 0.18741 0.18740 1.00000
  Sm2 Sm 0.79218 0.29206 0.29206 1.00000
  Sm3 Sm 0.50000 0.00000 0.00000 1.00000
  Sm4 Sm 0.20782 0.70794 0.70794 1.00000
  Sm5 Sm 0.57942 0.81259 0.81260 1.00000
  Dy1 Dy 1.00000 0.20986 0.79014 1.00000
  Dy2 Dy 0.00000 0.79014 0.20986 1.00000
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