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Ac2DyAs3

Alexandria ALEX

Alex-ID: agm005759344 · Space group: I4/mmm (#139)

Basic Information

Formula
Ac2DyAs3
Alex-ID
agm005759344
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
184.18
ų
Cell a
4.4396
Å
Cell b
4.4396
Å
Cell c
9.8579
Å
α angle
103.02
°
β angle
103.02
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2DyAs3
Ac
2.00 · 33.3%
Dy
1.00 · 16.7%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0776
eV/atom
Formation energy
-1.4242
eV/atom
Corrected total energy
-35.3142
eV
Raw total energy
-35.3142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.6999
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

DyAs AcAs

Computed at

2023-08-07 04:31:18.377520

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: agm005759344).

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 agm005759344
data_agm005759344
_cell_length_a     4.43964
_cell_length_b     4.43964
_cell_length_c     9.85794
_cell_angle_alpha  103.01860
_cell_angle_beta   103.01935
_cell_angle_gamma  89.97714
_cell_volume       184.18379
_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 0.09889 0.10022 0.20322 1.00000
  Ac2 Ac 0.76963 0.77097 0.54470 1.00000
  Dy1 Dy 0.43419 0.43578 0.87396 1.00000
  As1 As 0.93412 0.93592 0.87396 1.00000
  As2 As 0.27459 0.27595 0.55462 1.00000
  As3 As 0.59393 0.59527 0.19329 1.00000
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