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La2Sm3Dy7

Alexandria ALEX

Alex-ID: agm005606956 · Space group: P2/m (#10)

Basic Information

Formula
La2Sm3Dy7
Alex-ID
agm005606956
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
398.56
ų
Cell a
3.5488
Å
Cell b
6.3962
Å
Cell c
18.1151
Å
α angle
75.76
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Sm3Dy7
La
2.00 · 16.7%
Sm
3.00 · 25.0%
Dy
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0925
eV/atom
Formation energy
0.0873
eV/atom
Corrected total energy
-55.2037
eV
Raw total energy
-55.2037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0228
eV
DOS at Fermi level
18.6767
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B3C7_115_spg10

Decomposition

SmDy5 LaSm LaDy4

Computed at

2023-06-13 09:20:57.367755

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: agm005606956).

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 agm005606956
data_agm005606956
_cell_length_a     3.54883
_cell_length_b     6.39616
_cell_length_c     18.11510
_cell_angle_alpha  75.76134
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       398.56038
_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 0.61826 0.32710 1.00000
  La2 La 0.50000 0.38174 0.67290 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.00000 0.11470 0.34146 1.00000
  Sm3 Sm 0.00000 0.88530 0.65854 1.00000
  Dy1 Dy 0.50000 0.24397 0.50013 1.00000
  Dy2 Dy 0.50000 0.75603 0.49987 1.00000
  Dy3 Dy 0.00000 0.56359 0.16228 1.00000
  Dy4 Dy 0.00000 0.00000 0.00000 1.00000
  Dy5 Dy 0.00000 0.43641 0.83772 1.00000
  Dy6 Dy 0.50000 0.93644 0.83558 1.00000
  Dy7 Dy 0.50000 0.06356 0.16442 1.00000
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