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Li4AcDy8

Alexandria ALEX

Alex-ID: agm098107380 · Space group: P1 (#1)

Basic Information

Formula
Li4AcDy8
Alex-ID
agm098107380
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
376.16
ų
Cell a
3.5331
Å
Cell b
10.9039
Å
Cell c
11.2073
Å
α angle
60.62
°
β angle
90.73
°
γ angle
89.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4AcDy8
Li
4.00 · 30.8%
Ac
1.00 · 7.7%
Dy
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1552
eV/atom
Formation energy
0.1552
eV/atom
Corrected total energy
-46.5754
eV
Raw total energy
-46.5754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.3343
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1509_spg8

Decomposition

Li Ac Dy

Computed at

2025-06-16 11:06:26

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: agm098107380).

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 agm098107380
data_agm098107380
_cell_length_a     3.53310
_cell_length_b     10.90390
_cell_length_c     11.20731
_cell_angle_alpha  60.61689
_cell_angle_beta   90.72566
_cell_angle_gamma  89.83825
_cell_volume       376.16435
_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
  Li1 Li 0.19359 0.67991 0.00624 1.00000
  Li2 Li 0.69222 0.50126 0.01084 1.00000
  Li3 Li 0.23618 0.53714 0.53583 1.00000
  Li4 Li 0.73878 0.04344 0.46876 1.00000
  Ac1 Ac 0.74166 0.98727 0.99448 1.00000
  Dy1 Dy 0.73764 0.18409 0.15859 1.00000
  Dy2 Dy 0.72135 0.62763 0.27341 1.00000
  Dy3 Dy 0.74643 0.68486 0.67786 1.00000
  Dy4 Dy 0.73894 0.25954 0.62107 1.00000
  Dy5 Dy 0.23978 0.86950 0.35092 1.00000
  Dy6 Dy 0.22963 0.33615 0.32075 1.00000
  Dy7 Dy 0.23234 0.34919 0.85416 1.00000
  Dy8 Dy 0.25147 0.94002 0.72708 1.00000
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