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LaSm4Dy2Mg

Alexandria ALEX

Alex-ID: agm004863950 · Space group: P4/mmm (#123)

Basic Information

Formula
LaSm4Dy2Mg
Alex-ID
agm004863950
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
259.11
ų
Cell a
5.8766
Å
Cell b
9.5337
Å
Cell c
5.8685
Å
α angle
52.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSm4Dy2Mg
La
1.00 · 12.5%
Sm
4.00 · 50.0%
Dy
2.00 · 25.0%
Mg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1185
eV/atom
Formation energy
0.0881
eV/atom
Corrected total energy
-33.9188
eV
Raw total energy
-33.9188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0841
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_268_spg115

Decomposition

Sm3Dy5 La3Sm5 La5SmMg6 Sm

Computed at

2022-07-17 03:29:29.985897

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: agm004863950).

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 agm004863950
data_agm004863950
_cell_length_a     5.87657
_cell_length_b     9.53375
_cell_length_c     5.86848
_cell_angle_alpha  52.00789
_cell_angle_beta   89.99949
_cell_angle_gamma  89.99946
_cell_volume       259.11485
_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 0.50000 0.50000 1.00000 1.00000
  Sm1 Sm 0.00000 0.74645 0.75323 1.00000
  Sm2 Sm 1.00000 0.25355 0.24677 1.00000
  Sm3 Sm 0.50000 0.74625 0.25381 1.00000
  Sm4 Sm 0.50000 0.25376 0.74619 1.00000
  Dy1 Dy 0.00000 0.00000 1.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Mg1 Mg 0.00000 0.49999 0.50000 1.00000
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