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Er(Th3Bi4)2

Alexandria ALEX

Alex-ID: agm005999734 · Space group: R-3 (#148)

Basic Information

Formula
Er(Th3Bi4)2
Alex-ID
agm005999734
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
518.01
ų
Cell a
8.5272
Å
Cell b
8.5272
Å
Cell c
8.5272
Å
α angle
68.61
°
β angle
68.61
°
γ angle
68.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(Th3Bi4)2
Er
1.00 · 6.7%
Th
6.00 · 40.0%
Bi
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0974
eV/atom
Formation energy
-0.5261
eV/atom
Corrected total energy
-88.0359
eV
Raw total energy
-88.0359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4121
Total magnetisation
0.0027
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

Er3ThBi4 Th2Bi Th3Bi4

Computed at

2023-08-31 04:08:01.687471

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: agm005999734).

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 agm005999734
data_agm005999734
_cell_length_a     8.52719
_cell_length_b     8.52719
_cell_length_c     8.52719
_cell_angle_alpha  68.60997
_cell_angle_beta   68.60996
_cell_angle_gamma  68.60997
_cell_volume       518.01045
_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 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.07665 0.46144 0.69248 1.00000
  Th2 Th 0.30752 0.92335 0.53856 1.00000
  Th3 Th 0.53856 0.30752 0.92335 1.00000
  Th4 Th 0.46144 0.69248 0.07665 1.00000
  Th5 Th 0.69248 0.07665 0.46144 1.00000
  Th6 Th 0.92335 0.53856 0.30752 1.00000
  Bi1 Bi 0.18227 0.64044 0.90549 1.00000
  Bi2 Bi 0.09451 0.81773 0.35956 1.00000
  Bi3 Bi 0.35956 0.09451 0.81773 1.00000
  Bi4 Bi 0.66909 0.66909 0.66909 1.00000
  Bi5 Bi 0.33091 0.33091 0.33091 1.00000
  Bi6 Bi 0.64044 0.90549 0.18227 1.00000
  Bi7 Bi 0.90549 0.18227 0.64044 1.00000
  Bi8 Bi 0.81773 0.35956 0.09451 1.00000
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