Navigation

HEAS Data Platform · Materials Science Database

Y3ErBi4

Alexandria ALEX

Alex-ID: agm003559778 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Y3ErBi4
Alex-ID
agm003559778
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
253.35
ų
Cell a
4.4764
Å
Cell b
7.7478
Å
Cell c
7.7478
Å
α angle
109.47
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3ErBi4
Y
3.00 · 37.5%
Er
1.00 · 12.5%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-0.8765
eV/atom
Corrected total energy
-46.4879
eV
Raw total energy
-46.4879
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
1.2282
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4_8_spg65

Decomposition

Y3ErBi4

Computed at

2022-03-23 05:50:59.611242

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: agm003559778).

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 agm003559778
data_agm003559778
_cell_length_a     4.47638
_cell_length_b     7.74782
_cell_length_c     7.74782
_cell_angle_alpha  109.46607
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       253.35124
_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
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Y3 Y 0.00000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Bi1 Bi 0.00000 0.24811 0.24811 1.00000
  Bi2 Bi 0.50000 0.75099 0.24901 1.00000
  Bi3 Bi 0.00000 0.75189 0.75189 1.00000
  Bi4 Bi 0.50000 0.24901 0.75099 1.00000
Get direct link