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Dy4GaSi3

Alexandria ALEX

Alex-ID: agm003553258 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Dy4GaSi3
Alex-ID
agm003553258
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
177.72
ų
Cell a
4.2913
Å
Cell b
3.8903
Å
Cell c
10.6456
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4GaSi3
Dy
4.00 · 50.0%
Ga
1.00 · 12.5%
Si
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-0.7877
eV/atom
Corrected total energy
-44.0150
eV
Raw total energy
-44.0150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1261
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_77_spg25

Decomposition

Dy2GaSi DySi

Computed at

2022-03-23 02:11:49.817405

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: agm003553258).

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 agm003553258
data_agm003553258
_cell_length_a     4.29130
_cell_length_b     3.89031
_cell_length_c     10.64557
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       177.72264
_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 0.50000 0.50000 0.36182 1.00000
  Dy2 Dy 0.00000 0.50000 0.85724 1.00000
  Dy3 Dy 0.00000 0.00000 0.14173 1.00000
  Dy4 Dy 0.50000 0.00000 0.64024 1.00000
  Ga1 Ga 0.50000 0.50000 0.07585 1.00000
  Si1 Si 0.00000 0.50000 0.57570 1.00000
  Si2 Si 0.00000 0.00000 0.42568 1.00000
  Si3 Si 0.50000 0.00000 0.92173 1.00000
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