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Ba(YbAs)2

Alexandria ALEX

Alex-ID: agm112501034 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Ba(YbAs)2
Alex-ID
agm112501034
Elements
3
Sites
5
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
164.83
ų
Cell a
4.8508
Å
Cell b
4.8508
Å
Cell c
8.0887
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(YbAs)2
Ba
1.00 · 20.0%
Yb
2.00 · 40.0%
As
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-1.1614
eV/atom
Corrected total energy
-20.0805
eV
Raw total energy
-20.0805
eV

Electronic Structure

Indirect band gap
0.0053
eV
Direct band gap
0.0163
eV
DOS at Fermi level
31.1981
Total magnetisation
0.4823
μB

Additional Information

Prototype ID

AB2C2_246_spg164

Decomposition

BaYbAs Ba20As13 Yb4As3

Computed at

2025-06-30 13:35:05

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: agm112501034).

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 agm112501034
data_agm112501034
_cell_length_a     4.85085
_cell_length_b     4.85085
_cell_length_c     8.08873
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       164.83390
_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
  Ba1 Ba 0.00000 0.00000 0.50000 1.00000
  Yb1 Yb 0.33333 0.66667 0.86596 1.00000
  Yb2 Yb 0.66667 0.33333 0.13404 1.00000
  As1 As 0.33333 0.66667 0.24176 1.00000
  As2 As 0.66667 0.33333 0.75824 1.00000
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