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La2Sm2Dy

Alexandria ALEX

Alex-ID: agm040459530 · Space group: I4/mmm (#139)

Basic Information

Formula
La2Sm2Dy
Alex-ID
agm040459530
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
173.40
ų
Cell a
3.6603
Å
Cell b
3.6603
Å
Cell c
13.2001
Å
α angle
82.01
°
β angle
97.99
°
γ angle
90.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Sm2Dy
La
2.00 · 40.0%
Sm
2.00 · 40.0%
Dy
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0316
eV/atom
Formation energy
0.0256
eV/atom
Corrected total energy
-23.7775
eV
Raw total energy
-23.7775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5357
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2_569_spg2

Decomposition

SmDy5 LaSm LaDy4

Computed at

2025-04-15 01:07:47

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: agm040459530).

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 agm040459530
data_agm040459530
_cell_length_a     3.66027
_cell_length_b     3.66027
_cell_length_c     13.20006
_cell_angle_alpha  82.00717
_cell_angle_beta   97.99283
_cell_angle_gamma  90.14405
_cell_volume       173.40423
_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 0.19817 0.80183 0.39650 1.00000
  La2 La 0.80183 0.19817 0.60350 1.00000
  Sm1 Sm 0.40392 0.59608 0.80789 1.00000
  Sm2 Sm 0.59608 0.40392 0.19211 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
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