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La3Nd2SmDy6

Alexandria ALEX

Alex-ID: agm004655352 · Space group: C2/m (#12)

Basic Information

Formula
La3Nd2SmDy6
Alex-ID
agm004655352
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
401.90
ų
Cell a
6.2990
Å
Cell b
6.2990
Å
Cell c
11.8838
Å
α angle
95.06
°
β angle
95.06
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Nd2SmDy6
La
3.00 · 25.0%
Nd
2.00 · 16.7%
Sm
1.00 · 8.3%
Dy
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
0.0148
eV/atom
Corrected total energy
-56.4957
eV
Raw total energy
-56.4957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
14.5890
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

LaDy4 La3NdSm4 LaNd SmDy5

Computed at

2022-06-27 16:06:36.100557

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: agm004655352).

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 agm004655352
data_agm004655352
_cell_length_a     6.29903
_cell_length_b     6.29903
_cell_length_c     11.88376
_cell_angle_alpha  95.05730
_cell_angle_beta   95.05730
_cell_angle_gamma  120.01246
_cell_volume       401.89961
_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 0.16667 0.83333 0.50000 1.00000
  La2 La 0.83333 0.16667 0.50000 1.00000
  La3 La 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.33334 0.66666 0.00000 1.00000
  Nd2 Nd 0.66666 0.33334 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.91763 0.58452 0.75240 1.00000
  Dy2 Dy 0.74929 0.74929 0.24758 1.00000
  Dy3 Dy 0.08237 0.41548 0.24760 1.00000
  Dy4 Dy 0.58452 0.91763 0.75240 1.00000
  Dy5 Dy 0.25071 0.25071 0.75242 1.00000
  Dy6 Dy 0.41548 0.08237 0.24760 1.00000
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