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Er3ThBi4

Alexandria ALEX

Alex-ID: agm057699409 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula
Er3ThBi4
Alex-ID
agm057699409
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
511.18
ų
Cell a
7.7752
Å
Cell b
8.9929
Å
Cell c
7.7576
Å
α angle
90.00
°
β angle
109.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3ThBi4
Er
6.00 · 37.5%
Th
2.00 · 12.5%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-0.7542
eV/atom
Corrected total energy
-85.3370
eV
Raw total energy
-85.3370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2555
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_13_spg13

Decomposition

Er3ThBi4

Computed at

2025-01-22 11:09:51

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: agm057699409).

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 agm057699409
data_agm057699409
_cell_length_a     7.77523
_cell_length_b     8.99292
_cell_length_c     7.75762
_cell_angle_alpha  90.00000
_cell_angle_beta   109.54342
_cell_angle_gamma  90.00000
_cell_volume       511.17854
_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 0.25000 0.62328 0.00000 1.00000
  Er2 Er 0.75000 0.37672 0.00000 1.00000
  Er3 Er 0.25000 0.37625 0.50000 1.00000
  Er4 Er 0.25000 0.87318 0.50000 1.00000
  Er5 Er 0.75000 0.62375 0.50000 1.00000
  Er6 Er 0.75000 0.12682 0.50000 1.00000
  Th1 Th 0.25000 0.12718 0.00000 1.00000
  Th2 Th 0.75000 0.87282 0.00000 1.00000
  Bi1 Bi 0.99610 0.37915 0.74617 1.00000
  Bi2 Bi 0.50022 0.12879 0.74255 1.00000
  Bi3 Bi 0.49610 0.62085 0.74617 1.00000
  Bi4 Bi 0.00022 0.87121 0.74255 1.00000
  Bi5 Bi 0.99978 0.12879 0.25745 1.00000
  Bi6 Bi 0.50390 0.37915 0.25383 1.00000
  Bi7 Bi 0.49978 0.87121 0.25745 1.00000
  Bi8 Bi 0.00390 0.62085 0.25383 1.00000
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