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Ac2La3Dy4

Alexandria ALEX

Alex-ID: agm005641409 · Space group: Pnnm (#58)

Alexandria Database API

Basic Information

Formula
Ac2La3Dy4
Alex-ID
agm005641409
Elements
3
Sites
18
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
676.59
ų
Cell a
5.7899
Å
Cell b
7.3197
Å
Cell c
15.9647
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2La3Dy4
Ac
4.00 · 22.2%
La
6.00 · 33.3%
Dy
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1187
eV/atom
Formation energy
0.1156
eV/atom
Corrected total energy
-80.7483
eV
Raw total energy
-80.7483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.6975
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_794_spg58

Decomposition

La5Dy LaDy4 Ac

Computed at

2023-06-27 07:47:29.074623

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: agm005641409).

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 agm005641409
data_agm005641409
_cell_length_a     5.78990
_cell_length_b     7.31974
_cell_length_c     15.96474
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       676.59450
_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
  Ac1 Ac 0.00000 0.83511 0.40520 1.00000
  Ac2 Ac 0.50000 0.33511 0.09480 1.00000
  Ac3 Ac 0.00000 0.16489 0.59480 1.00000
  Ac4 Ac 0.50000 0.66489 0.90520 1.00000
  La1 La 0.00000 0.39633 0.83503 1.00000
  La2 La 0.50000 0.89633 0.66497 1.00000
  La3 La 0.00000 0.60367 0.16497 1.00000
  La4 La 0.50000 0.10367 0.33503 1.00000
  La5 La 0.00000 0.00000 0.00000 1.00000
  La6 La 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.50000 0.13523 0.87752 1.00000
  Dy2 Dy 0.50000 0.86477 0.12248 1.00000
  Dy3 Dy 0.00000 0.09148 0.20717 1.00000
  Dy4 Dy 0.00000 0.36477 0.37752 1.00000
  Dy5 Dy 0.50000 0.59148 0.29283 1.00000
  Dy6 Dy 0.00000 0.90852 0.79283 1.00000
  Dy7 Dy 0.00000 0.63523 0.62248 1.00000
  Dy8 Dy 0.50000 0.40852 0.70717 1.00000
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