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Er5Sc2Bi5

Alexandria ALEX

Alex-ID: agm003374473 · Space group: R-3m (#166)

Basic Information

Formula
Er5Sc2Bi5
Alex-ID
agm003374473
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
366.50
ų
Cell a
4.5473
Å
Cell b
4.5466
Å
Cell c
20.6382
Å
α angle
83.68
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5Sc2Bi5
Er
5.00 · 41.7%
Sc
2.00 · 16.7%
Bi
5.00 · 41.7%

Energy & Stability

Energy above hull
0.2005
eV/atom
Formation energy
-0.5044
eV/atom
Corrected total energy
-60.9346
eV
Raw total energy
-60.9346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
9.0093
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

A2B5C5_106_spg166

Decomposition

ErScBi ErBi

Computed at

2022-02-09 14:10:23.680665

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: agm003374473).

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 agm003374473
data_agm003374473
_cell_length_a     4.54733
_cell_length_b     4.54657
_cell_length_c     20.63823
_cell_angle_alpha  83.67734
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00556
_cell_volume       366.50431
_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 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.63939 0.27878 0.08191 1.00000
  Er3 Er 0.78011 0.56022 0.65930 1.00000
  Er4 Er 0.21989 0.43978 0.34070 1.00000
  Er5 Er 0.36061 0.72122 0.91809 1.00000
  Sc1 Sc 0.07878 0.15755 0.76382 1.00000
  Sc2 Sc 0.92122 0.84245 0.23618 1.00000
  Bi1 Bi 0.13836 0.27673 0.58465 1.00000
  Bi2 Bi 0.72395 0.44791 0.82812 1.00000
  Bi3 Bi 0.27605 0.55209 0.17188 1.00000
  Bi4 Bi 0.86164 0.72327 0.41535 1.00000
  Bi5 Bi 0.00000 0.00000 0.00000 1.00000
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