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Er4ThBi5

Alexandria ALEX

Alex-ID: agm059474646 · Space group: Immm (#71)

Basic Information

Formula
Er4ThBi5
Alex-ID
agm059474646
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
318.28
ų
Cell a
11.8396
Å
Cell b
11.8396
Å
Cell c
11.8396
Å
α angle
158.18
°
β angle
148.89
°
γ angle
38.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4ThBi5
Er
4.00 · 40.0%
Th
1.00 · 10.0%
Bi
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-0.7630
eV/atom
Corrected total energy
-52.7081
eV
Raw total energy
-52.7081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4251
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

Er4ThBi5

Computed at

2025-03-11 04:31:53

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: agm059474646).

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 agm059474646
data_agm059474646
_cell_length_a     11.83959
_cell_length_b     11.83959
_cell_length_c     11.83959
_cell_angle_alpha  158.17902
_cell_angle_beta   148.89037
_cell_angle_gamma  38.32277
_cell_volume       318.27648
_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 0.39889 0.39889 0.00000 1.00000
  Er2 Er 0.79676 0.79676 0.00000 1.00000
  Er3 Er 0.20324 0.20324 0.00000 1.00000
  Er4 Er 0.60111 0.60111 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.10432 0.60432 0.50000 1.00000
  Bi2 Bi 0.30097 0.80097 0.50000 1.00000
  Bi3 Bi 0.69903 0.19903 0.50000 1.00000
  Bi4 Bi 0.50000 0.00000 0.50000 1.00000
  Bi5 Bi 0.89568 0.39568 0.50000 1.00000
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