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YbAs3

Alexandria ALEX

Alex-ID: agm002136158 · Space group: C2/m (#12)

Basic Information

Formula
YbAs3
Alex-ID
agm002136158
Elements
2
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
178.76
ų
Cell a
5.6424
Å
Cell b
5.8839
Å
Cell c
5.8843
Å
α angle
79.36
°
β angle
73.68
°
γ angle
73.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbAs3
As
6.00 · 75.0%
Yb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6020
eV/atom
Corrected total energy
-35.7650
eV
Raw total energy
-35.7650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
27.5302
Total magnetisation
0.3819
μB

Additional Information

Prototype ID

AB3_158_spg12

Decomposition

YbAs3

Computed at

2023-03-27 16:49:28.228777

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: agm002136158).

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 agm002136158
data_agm002136158
_cell_length_a     5.64239
_cell_length_b     5.88394
_cell_length_c     5.88431
_cell_angle_alpha  79.35647
_cell_angle_beta   73.67883
_cell_angle_gamma  73.71037
_cell_volume       178.76452
_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
  As1 As 0.76896 0.01789 0.01794 1.00000
  As2 As 0.23104 0.98211 0.98206 1.00000
  As3 As 0.20990 0.85714 0.41752 1.00000
  As4 As 0.79010 0.14286 0.58248 1.00000
  As5 As 0.78981 0.58247 0.14247 1.00000
  As6 As 0.21019 0.41753 0.85753 1.00000
  Yb1 Yb 0.67368 0.66581 0.66531 1.00000
  Yb2 Yb 0.32632 0.33419 0.33469 1.00000
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