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La(SmDy)2

Alexandria ALEX

Alex-ID: agm003386971 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
La(SmDy)2
Alex-ID
agm003386971
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
343.95
ų
Cell a
9.5077
Å
Cell b
9.5077
Å
Cell c
3.8049
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(SmDy)2
La
2.00 · 20.0%
Sm
4.00 · 40.0%
Dy
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0878
eV/atom
Formation energy
0.0826
eV/atom
Corrected total energy
-46.3383
eV
Raw total energy
-46.3383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
11.7957
Total magnetisation
0.0047
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

La3Sm5 SmDy5 LaSm

Computed at

2022-02-11 01:07:55.887160

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: agm003386971).

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 agm003386971
data_agm003386971
_cell_length_a     9.50772
_cell_length_b     9.50772
_cell_length_c     3.80494
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       343.95437
_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 0.00000 0.00000 0.00000 1.00000
  La2 La 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.37342 0.87342 0.00000 1.00000
  Sm2 Sm 0.87342 0.62658 0.00000 1.00000
  Sm3 Sm 0.62658 0.12658 0.00000 1.00000
  Sm4 Sm 0.12658 0.37342 0.00000 1.00000
  Dy1 Dy 0.17004 0.67004 0.50000 1.00000
  Dy2 Dy 0.67004 0.82996 0.50000 1.00000
  Dy3 Dy 0.82996 0.32996 0.50000 1.00000
  Dy4 Dy 0.32996 0.17004 0.50000 1.00000
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