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Er2Sc2Bi5

Alexandria ALEX

Alex-ID: agm009831246 · Space group: C2/m (#12)

Basic Information

Formula
Er2Sc2Bi5
Alex-ID
agm009831246
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.33
ų
Cell a
10.0789
Å
Cell b
10.0789
Å
Cell c
6.2326
Å
α angle
91.00
°
β angle
91.00
°
γ angle
25.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Sc2Bi5
Er
2.00 · 22.2%
Sc
2.00 · 22.2%
Bi
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1209
eV/atom
Formation energy
-0.5405
eV/atom
Corrected total energy
-46.0578
eV
Raw total energy
-46.0578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3516
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_495_spg2

Decomposition

ScBi Bi ErBi

Computed at

2024-04-01 02:23:07

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: agm009831246).

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 agm009831246
data_agm009831246
_cell_length_a     10.07889
_cell_length_b     10.07889
_cell_length_c     6.23256
_cell_angle_alpha  90.99761
_cell_angle_beta   90.99761
_cell_angle_gamma  25.58036
_cell_volume       273.32692
_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 0.58721 0.58721 0.26991 1.00000
  Er2 Er 0.41279 0.41279 0.73009 1.00000
  Sc1 Sc 0.19758 0.19758 0.73677 1.00000
  Sc2 Sc 0.80242 0.80242 0.26323 1.00000
  Bi1 Bi 0.41070 0.41070 0.21972 1.00000
  Bi2 Bi 0.58930 0.58930 0.78028 1.00000
  Bi3 Bi 0.19911 0.19911 0.24222 1.00000
  Bi4 Bi 0.80089 0.80089 0.75778 1.00000
  Bi5 Bi 0.00000 0.00000 0.50000 1.00000
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