Navigation

HEAS Data Platform · Materials Science Database

Er8Ag2Bi

Alexandria ALEX

Alex-ID: agm003535656 · Space group: C2/m (#12)

Basic Information

Formula
Er8Ag2Bi
Alex-ID
agm003535656
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
317.78
ų
Cell a
5.5615
Å
Cell b
8.1412
Å
Cell c
8.1412
Å
α angle
115.21
°
β angle
99.35
°
γ angle
99.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8Ag2Bi
Er
8.00 · 72.7%
Ag
2.00 · 18.2%
Bi
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1612
eV/atom
Formation energy
-0.1170
eV/atom
Corrected total energy
-47.3728
eV
Raw total energy
-47.3728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
17.0671
Total magnetisation
0.3148
μB

Additional Information

Prototype ID

AB2C8_281_spg12

Decomposition

Er5Bi3 ErAg Er

Computed at

2022-03-13 14:18:37.352132

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: agm003535656).

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 agm003535656
data_agm003535656
_cell_length_a     5.56152
_cell_length_b     8.14115
_cell_length_c     8.14115
_cell_angle_alpha  115.21168
_cell_angle_beta   99.35399
_cell_angle_gamma  99.35399
_cell_volume       317.77677
_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
  Er1 Er 0.89450 0.91220 0.67246 1.00000
  Er2 Er 0.89450 0.67246 0.91220 1.00000
  Er3 Er 0.30069 0.59902 0.59902 1.00000
  Er4 Er 0.50000 0.76081 0.23919 1.00000
  Er5 Er 0.50000 0.23919 0.76081 1.00000
  Er6 Er 0.69931 0.40098 0.40098 1.00000
  Er7 Er 0.10550 0.32754 0.08780 1.00000
  Er8 Er 0.10550 0.08780 0.32754 1.00000
  Ag1 Ag 0.00000 0.30395 0.69605 1.00000
  Ag2 Ag 0.00000 0.69605 0.30395 1.00000
  Bi1 Bi 0.50000 0.00000 0.00000 1.00000
Get direct link