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LaSm2Dy4Mg

Alexandria ALEX

Alex-ID: agm004863951 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LaSm2Dy4Mg
Alex-ID
agm004863951
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
255.58
ų
Cell a
5.7398
Å
Cell b
9.6453
Å
Cell c
5.7460
Å
α angle
53.46
°
β angle
89.97
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSm2Dy4Mg
La
1.00 · 12.5%
Sm
2.00 · 25.0%
Dy
4.00 · 50.0%
Mg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1486
eV/atom
Formation energy
0.1169
eV/atom
Corrected total energy
-33.4491
eV
Raw total energy
-33.4491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
16.2120
Total magnetisation
1.4481
μB

Additional Information

Prototype ID

ABC2D4_268_spg115

Decomposition

Sm3Dy5 La3Sm5 SmDy5 La5SmMg6

Computed at

2023-01-26 06:57:32.364403

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: agm004863951).

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 agm004863951
data_agm004863951
_cell_length_a     5.73980
_cell_length_b     9.64532
_cell_length_c     5.74602
_cell_angle_alpha  53.45911
_cell_angle_beta   89.97352
_cell_angle_gamma  89.98477
_cell_volume       255.58168
_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 0.49999 0.49976 0.00024 1.00000
  Sm1 Sm 1.00000 0.00015 0.99984 1.00000
  Sm2 Sm 0.50001 0.00019 0.49981 1.00000
  Dy1 Dy 1.00000 0.73868 0.76139 1.00000
  Dy2 Dy 1.00000 0.26126 0.23866 1.00000
  Dy3 Dy 0.50000 0.73868 0.26131 1.00000
  Dy4 Dy 0.50000 0.26127 0.73874 1.00000
  Mg1 Mg 0.00000 0.50001 0.49999 1.00000
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