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La3Sm2Dy7

Alexandria ALEX

Alex-ID: agm005606938 · Space group: Cmmm (#65)

Basic Information

Formula
La3Sm2Dy7
Alex-ID
agm005606938
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
426.11
ų
Cell a
3.6764
Å
Cell b
5.6674
Å
Cell c
20.5336
Å
α angle
90.00
°
β angle
95.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Sm2Dy7
La
3.00 · 25.0%
Sm
2.00 · 16.7%
Dy
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2411
eV/atom
Formation energy
0.2359
eV/atom
Corrected total energy
-53.6249
eV
Raw total energy
-53.6249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
21.0195
Total magnetisation
-0.0022
μB

Additional Information

Prototype ID

A2B3C7_198_spg65

Decomposition

SmDy5 LaSm LaDy4

Computed at

2023-06-13 10:46:44.095564

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: agm005606938).

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 agm005606938
data_agm005606938
_cell_length_a     3.67637
_cell_length_b     5.66743
_cell_length_c     20.53359
_cell_angle_alpha  89.99939
_cell_angle_beta   95.13987
_cell_angle_gamma  90.00000
_cell_volume       426.10840
_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 0.00000 1.00000
  La2 La 0.82675 0.00001 0.65375 1.00000
  La3 La 0.17325 0.99999 0.34625 1.00000
  Sm1 Sm 0.36235 0.50000 0.72518 1.00000
  Sm2 Sm 0.63765 0.50000 0.27482 1.00000
  Dy1 Dy 0.28439 0.50001 0.56846 1.00000
  Dy2 Dy 0.71561 0.49999 0.43154 1.00000
  Dy3 Dy 0.41576 0.99999 0.83201 1.00000
  Dy4 Dy 0.00000 0.00000 0.00000 1.00000
  Dy5 Dy 0.58424 0.00001 0.16799 1.00000
  Dy6 Dy 0.06801 0.50001 0.13589 1.00000
  Dy7 Dy 0.93199 0.49999 0.86411 1.00000
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