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La2DyAs3

Alexandria ALEX

Alex-ID: agm005653680 · Space group: I4/mmm (#139)

Basic Information

Formula
La2DyAs3
Alex-ID
agm005653680
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
168.33
ų
Cell a
4.3020
Å
Cell b
4.3020
Å
Cell c
9.5905
Å
α angle
102.96
°
β angle
102.96
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2DyAs3
La
2.00 · 33.3%
Dy
1.00 · 16.7%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0288
eV/atom
Formation energy
-1.5329
eV/atom
Corrected total energy
-37.6046
eV
Raw total energy
-37.6046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
0.7673
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

DyAs LaAs

Computed at

2023-08-07 04:36:27.349100

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: agm005653680).

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 agm005653680
data_agm005653680
_cell_length_a     4.30203
_cell_length_b     4.30204
_cell_length_c     9.59053
_cell_angle_alpha  102.96495
_cell_angle_beta   102.96493
_cell_angle_gamma  89.98235
_cell_volume       168.32845
_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
  La1 La 0.09959 0.10092 0.20462 1.00000
  La2 La 0.76893 0.77027 0.54329 1.00000
  Dy1 Dy 0.43415 0.43584 0.87396 1.00000
  As1 As 0.93412 0.93589 0.87396 1.00000
  As2 As 0.27160 0.27293 0.54860 1.00000
  As3 As 0.59696 0.59828 0.19932 1.00000
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