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Yb3BiAs

Alexandria ALEX

Alex-ID: agm002136558 · Space group: Pm-3m (#221)

Alexandria Database API

Basic Information

Formula
Yb3BiAs
Alex-ID
agm002136558
Elements
3
Sites
5
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
168.48
ų
Cell a
5.5232
Å
Cell b
5.5232
Å
Cell c
5.5232
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb3BiAs
As
1.00 · 20.0%
Yb
3.00 · 60.0%
Bi
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1486
eV/atom
Formation energy
-0.8727
eV/atom
Corrected total energy
-17.4719
eV
Raw total energy
-17.4719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.0012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_0_spg221

Decomposition

Yb5Bi3 Yb4As3

Computed at

2018-05-22 10:36:01

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: agm002136558).

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 agm002136558
data_agm002136558
_cell_length_a     5.52315
_cell_length_b     5.52315
_cell_length_c     5.52315
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       168.48499
_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 0.50000 0.50000 0.50000 1.00000
  Yb1 Yb 0.00000 0.50000 0.50000 1.00000
  Yb2 Yb 0.50000 0.00000 0.50000 1.00000
  Yb3 Yb 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
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