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Dy2GaAs

Alexandria ALEX

Alex-ID: agm005757817 · Space group: Cmcm (#63)

Basic Information

Formula
Dy2GaAs
Alex-ID
agm005757817
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
196.72
ų
Cell a
4.0900
Å
Cell b
4.2091
Å
Cell c
11.6194
Å
α angle
100.44
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2GaAs
Dy
4.00 · 50.0%
Ga
2.00 · 25.0%
As
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0161
eV/atom
Formation energy
-1.0694
eV/atom
Corrected total energy
-42.3282
eV
Raw total energy
-42.3282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
3.9666
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_434_spg63

Decomposition

DyGa DyAs

Computed at

2023-07-12 01:44:13.152963

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: agm005757817).

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 agm005757817
data_agm005757817
_cell_length_a     4.09001
_cell_length_b     4.20914
_cell_length_c     11.61936
_cell_angle_alpha  100.43537
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       196.72346
_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 0.75000 0.68588 0.37176 1.00000
  Dy2 Dy 0.25000 0.31412 0.62824 1.00000
  Dy3 Dy 0.75000 0.93430 0.86860 1.00000
  Dy4 Dy 0.25000 0.06570 0.13140 1.00000
  Ga1 Ga 0.25000 0.46320 0.92640 1.00000
  Ga2 Ga 0.75000 0.53680 0.07360 1.00000
  As1 As 0.25000 0.18851 0.37702 1.00000
  As2 As 0.75000 0.81149 0.62298 1.00000
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