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La4SmDy2Mg

Alexandria ALEX

Alex-ID: agm004863949 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
La4SmDy2Mg
Alex-ID
agm004863949
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
271.62
ų
Cell a
5.8804
Å
Cell b
5.8843
Å
Cell c
9.8113
Å
α angle
53.14
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4SmDy2Mg
La
4.00 · 50.0%
Sm
1.00 · 12.5%
Dy
2.00 · 25.0%
Mg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0726
eV/atom
Formation energy
0.0404
eV/atom
Corrected total energy
-34.9120
eV
Raw total energy
-34.9120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5783
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D4_268_spg115

Decomposition

La5Sm LaDy4 LaSm La5SmMg6

Computed at

2023-01-26 06:54:00.073067

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: agm004863949).

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 agm004863949
data_agm004863949
_cell_length_a     5.88043
_cell_length_b     5.88432
_cell_length_c     9.81125
_cell_angle_alpha  53.13866
_cell_angle_beta   89.99987
_cell_angle_gamma  89.99972
_cell_volume       271.62401
_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 0.73479 0.76540 1.00000
  La2 La 1.00000 0.26521 0.23459 1.00000
  La3 La 0.50000 0.76351 0.23609 1.00000
  La4 La 0.50000 0.23649 0.76391 1.00000
  Sm1 Sm 1.00000 0.50000 0.50000 1.00000
  Dy1 Dy 1.00000 1.00000 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.49999 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
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