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YEr2Bi2As

Alexandria ALEX

Alex-ID: agm046970002 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
YEr2Bi2As
Alex-ID
agm046970002
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
172.44
ų
Cell a
4.2957
Å
Cell b
4.2957
Å
Cell c
10.7902
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YEr2Bi2As
Y
1.00 · 16.7%
Er
2.00 · 33.3%
Bi
2.00 · 33.3%
As
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0314
eV/atom
Formation energy
-1.0486
eV/atom
Corrected total energy
-34.2920
eV
Raw total energy
-34.2920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0293
eV
DOS at Fermi level
0.8242
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_564_spg12

Decomposition

Y3ErBi4 YEr3Bi4 ErAs

Computed at

2025-04-15 16:25:29

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: agm046970002).

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 agm046970002
data_agm046970002
_cell_length_a     4.29572
_cell_length_b     4.29572
_cell_length_c     10.79024
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       172.43825
_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
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.33333 0.66667 0.14487 1.00000
  Er2 Er 0.66667 0.33333 0.85513 1.00000
  Bi1 Bi 0.33333 0.66667 0.67743 1.00000
  Bi2 Bi 0.66667 0.33333 0.32257 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
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