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La4Sm3Dy4

Alexandria ALEX

Alex-ID: agm005697479 · Space group: Immm (#71)

Basic Information

Formula
La4Sm3Dy4
Alex-ID
agm005697479
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
386.94
ų
Cell a
3.6197
Å
Cell b
9.5510
Å
Cell c
12.3023
Å
α angle
112.84
°
β angle
98.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Sm3Dy4
La
4.00 · 36.4%
Sm
3.00 · 27.3%
Dy
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1314
eV/atom
Formation energy
0.1257
eV/atom
Corrected total energy
-50.9125
eV
Raw total energy
-50.9125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.4555
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_146_spg12

Decomposition

LaSm LaDy4

Computed at

2023-06-29 23:41:21.785138

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: agm005697479).

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 agm005697479
data_agm005697479
_cell_length_a     3.61974
_cell_length_b     9.55096
_cell_length_c     12.30233
_cell_angle_alpha  112.84121
_cell_angle_beta   98.45969
_cell_angle_gamma  90.00000
_cell_volume       386.93864
_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 0.64601 0.47632 0.29201 1.00000
  La2 La 0.35399 0.18431 0.70799 1.00000
  La3 La 0.35399 0.52368 0.70799 1.00000
  La4 La 0.64601 0.81569 0.29201 1.00000
  Sm1 Sm 0.89445 0.89444 0.78889 1.00000
  Sm2 Sm 0.10555 0.10556 0.21111 1.00000
  Sm3 Sm 0.00000 0.50000 0.00000 1.00000
  Dy1 Dy 0.73609 0.23609 0.47219 1.00000
  Dy2 Dy 0.26391 0.76391 0.52781 1.00000
  Dy3 Dy 0.50000 0.81622 1.00000 1.00000
  Dy4 Dy 0.50000 0.18378 0.00000 1.00000
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