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AcDySe3

Alexandria ALEX

Alex-ID: agm017600738 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
AcDySe3
Alex-ID
agm017600738
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
600.50
ų
Cell a
7.1818
Å
Cell b
7.9040
Å
Cell c
10.5787
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcDySe3
Ac
4.00 · 20.0%
Dy
4.00 · 20.0%
Se
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-1.9709
eV/atom
Corrected total energy
-116.1536
eV
Raw total energy
-116.1536
eV

Electronic Structure

Indirect band gap
2.0530
eV
Direct band gap
2.0530
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7_spg63

Decomposition

AcDySe3

Computed at

2024-12-12 00:56:09

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: agm017600738).

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 agm017600738
data_agm017600738
_cell_length_a     7.18179
_cell_length_b     7.90399
_cell_length_c     10.57867
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       600.49582
_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 0.96364 0.09617 0.25000 1.00000
  Ac2 Ac 0.46364 0.40383 0.75000 1.00000
  Ac3 Ac 0.03636 0.90383 0.75000 1.00000
  Ac4 Ac 0.53636 0.59617 0.25000 1.00000
  Dy1 Dy 0.00000 0.50000 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Dy3 Dy 0.50000 0.00000 0.00000 1.00000
  Dy4 Dy 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.32209 0.68754 0.93526 1.00000
  Se2 Se 0.82209 0.81246 0.43526 1.00000
  Se3 Se 0.82209 0.81246 0.06474 1.00000
  Se4 Se 0.67791 0.31246 0.43526 1.00000
  Se5 Se 0.67791 0.31246 0.06474 1.00000
  Se6 Se 0.17791 0.18754 0.56474 1.00000
  Se7 Se 0.17791 0.18754 0.93526 1.00000
  Se8 Se 0.32209 0.68754 0.56474 1.00000
  Se9 Se 0.36777 0.95839 0.25000 1.00000
  Se10 Se 0.86777 0.54161 0.75000 1.00000
  Se11 Se 0.63223 0.04161 0.75000 1.00000
  Se12 Se 0.13223 0.45839 0.25000 1.00000
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