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LaY4As5

Alexandria ALEX

Alex-ID: agm015639730 · Space group: R-3m (#166)

Basic Information

Formula
LaY4As5
Alex-ID
agm015639730
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
257.26
ų
Cell a
17.1699
Å
Cell b
17.1699
Å
Cell c
17.1699
Å
α angle
13.98
°
β angle
13.98
°
γ angle
13.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaY4As5
La
1.00 · 10.0%
Y
4.00 · 40.0%
As
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-1.5495
eV/atom
Corrected total energy
-69.5223
eV
Raw total energy
-69.5223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3671
eV
DOS at Fermi level
1.0624
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_493_spg166

Decomposition

YAs LaAs

Computed at

2025-01-22 06:25:33

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: agm015639730).

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 agm015639730
data_agm015639730
_cell_length_a     17.16992
_cell_length_b     17.16992
_cell_length_c     17.16992
_cell_angle_alpha  13.98420
_cell_angle_beta   13.98420
_cell_angle_gamma  13.98420
_cell_volume       257.26168
_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 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.09781 0.09781 0.09781 1.00000
  Y2 Y 0.69930 0.69930 0.69930 1.00000
  Y3 Y 0.30070 0.30070 0.30070 1.00000
  Y4 Y 0.90219 0.90219 0.90219 1.00000
  As1 As 0.60149 0.60149 0.60149 1.00000
  As2 As 0.00000 0.00000 0.00000 1.00000
  As3 As 0.39851 0.39851 0.39851 1.00000
  As4 As 0.20293 0.20293 0.20293 1.00000
  As5 As 0.79707 0.79707 0.79707 1.00000
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