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La7Dy12In

Alexandria ALEX

Alex-ID: agm005808531 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
La7Dy12In
Alex-ID
agm005808531
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
679.42
ų
Cell a
8.7937
Å
Cell b
8.7937
Å
Cell c
8.7937
Å
α angle
88.62
°
β angle
88.62
°
γ angle
88.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La7Dy12In
La
7.00 · 35.0%
Dy
12.00 · 60.0%
In
1.00 · 5.0%

Energy & Stability

Energy above hull
0.2162
eV/atom
Formation energy
0.1535
eV/atom
Corrected total energy
-89.4360
eV
Raw total energy
-89.4360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0230
eV
DOS at Fermi level
33.0804
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_23_spg148

Decomposition

La5Dy LaDy4 La3In

Computed at

2023-07-15 21:52:34.217341

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: agm005808531).

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 agm005808531
data_agm005808531
_cell_length_a     8.79365
_cell_length_b     8.79365
_cell_length_c     8.79365
_cell_angle_alpha  88.62155
_cell_angle_beta   88.62155
_cell_angle_gamma  88.62155
_cell_volume       679.41688
_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 0.21248 0.63237 0.77922 1.00000
  La2 La 0.36763 0.22078 0.78752 1.00000
  La3 La 0.22078 0.78752 0.36763 1.00000
  La4 La 0.50000 0.50000 0.50000 1.00000
  La5 La 0.77922 0.21248 0.63237 1.00000
  La6 La 0.63237 0.77922 0.21248 1.00000
  La7 La 0.78752 0.36763 0.22078 1.00000
  Dy1 Dy 0.00845 0.33641 0.88555 1.00000
  Dy2 Dy 0.66359 0.11445 0.99155 1.00000
  Dy3 Dy 0.45743 0.12102 0.34339 1.00000
  Dy4 Dy 0.87898 0.65661 0.54257 1.00000
  Dy5 Dy 0.11445 0.99155 0.66359 1.00000
  Dy6 Dy 0.65661 0.54257 0.87898 1.00000
  Dy7 Dy 0.34339 0.45743 0.12102 1.00000
  Dy8 Dy 0.88555 0.00845 0.33641 1.00000
  Dy9 Dy 0.12102 0.34339 0.45743 1.00000
  Dy10 Dy 0.54257 0.87898 0.65661 1.00000
  Dy11 Dy 0.33641 0.88555 0.00845 1.00000
  Dy12 Dy 0.99155 0.66359 0.11445 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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