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La6Sm2DyTh

Alexandria ALEX

Alex-ID: agm004987751 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La6Sm2DyTh
Alex-ID
agm004987751
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
354.53
ų
Cell a
9.2682
Å
Cell b
6.9706
Å
Cell c
6.7589
Å
α angle
121.04
°
β angle
105.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Sm2DyTh
La
6.00 · 60.0%
Sm
2.00 · 20.0%
Dy
1.00 · 10.0%
Th
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2019
eV/atom
Formation energy
0.1952
eV/atom
Corrected total energy
-49.0861
eV
Raw total energy
-49.0861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.0087
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_398_spg1

Decomposition

La5Sm LaSm DyTh

Computed at

2022-07-24 16:13:19.073510

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: agm004987751).

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 agm004987751
data_agm004987751
_cell_length_a     9.26820
_cell_length_b     6.97060
_cell_length_c     6.75894
_cell_angle_alpha  121.04143
_cell_angle_beta   105.88320
_cell_angle_gamma  90.00000
_cell_volume       354.52976
_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 0.41447 0.62592 0.25184 1.00000
  La2 La 0.19462 0.04077 0.60872 1.00000
  La3 La 0.80538 0.43205 0.39128 1.00000
  La4 La 0.19462 0.56795 0.60872 1.00000
  La5 La 0.80538 0.95923 0.39128 1.00000
  La6 La 0.58553 0.37408 0.74816 1.00000
  Sm1 Sm 0.17473 0.07181 0.14363 1.00000
  Sm2 Sm 0.82527 0.92819 0.85637 1.00000
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
  Th1 Th 0.00000 0.50000 0.00000 1.00000
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