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Dy4GaSe3

Alexandria ALEX

Alex-ID: agm057780902 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula
Dy4GaSe3
Alex-ID
agm057780902
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
393.96
ų
Cell a
7.1036
Å
Cell b
8.2565
Å
Cell c
7.1236
Å
α angle
90.00
°
β angle
109.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4GaSe3
Dy
8.00 · 50.0%
Ga
2.00 · 12.5%
Se
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
-1.5100
eV/atom
Corrected total energy
-87.9919
eV
Raw total energy
-87.9919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2218
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1270_spg13

Decomposition

Dy4GaSe3

Computed at

2025-01-20 19:35:54

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: agm057780902).

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 agm057780902
data_agm057780902
_cell_length_a     7.10358
_cell_length_b     8.25654
_cell_length_c     7.12362
_cell_angle_alpha  90.00000
_cell_angle_beta   109.45144
_cell_angle_gamma  90.00000
_cell_volume       393.96068
_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
  Dy1 Dy 0.00872 0.36614 0.75837 1.00000
  Dy2 Dy 0.49915 0.12110 0.75660 1.00000
  Dy3 Dy 0.50872 0.63386 0.75837 1.00000
  Dy4 Dy 0.99915 0.87890 0.75660 1.00000
  Dy5 Dy 0.00085 0.12110 0.24340 1.00000
  Dy6 Dy 0.49128 0.36614 0.24163 1.00000
  Dy7 Dy 0.50085 0.87890 0.24340 1.00000
  Dy8 Dy 0.99128 0.63386 0.24163 1.00000
  Ga1 Ga 0.25000 0.12408 0.00000 1.00000
  Ga2 Ga 0.75000 0.87592 0.00000 1.00000
  Se1 Se 0.25000 0.62252 0.00000 1.00000
  Se2 Se 0.75000 0.37748 0.00000 1.00000
  Se3 Se 0.25000 0.37993 0.50000 1.00000
  Se4 Se 0.25000 0.87168 0.50000 1.00000
  Se5 Se 0.75000 0.62007 0.50000 1.00000
  Se6 Se 0.75000 0.12832 0.50000 1.00000
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