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Ce2HoThBi4

Alexandria ALEX

Alex-ID: agm036623981 · Space group: Imma (#74)

Basic Information

Formula
Ce2HoThBi4
Alex-ID
agm036623981
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
540.30
ų
Cell a
9.1421
Å
Cell b
9.1421
Å
Cell c
9.1421
Å
α angle
120.05
°
β angle
119.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2HoThBi4
Ce
4.00 · 25.0%
Ho
2.00 · 12.5%
Th
2.00 · 12.5%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-0.7557
eV/atom
Corrected total energy
-90.8767
eV
Raw total energy
-90.8767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.0239
Total magnetisation
4.0791
μB

Additional Information

Prototype ID

ABC2D4_877_spg5

Decomposition

Ce3ThBi4 Ho5ThBi6 Ce2ThBi3

Computed at

2025-01-17 19:30:18

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: agm036623981).

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 agm036623981
data_agm036623981
_cell_length_a     9.14209
_cell_length_b     9.14209
_cell_length_c     9.14209
_cell_angle_alpha  120.05427
_cell_angle_beta   119.94055
_cell_angle_gamma  90.00451
_cell_volume       540.30425
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Ce3 Ce 0.00000 0.50000 0.00000 1.00000
  Ce4 Ce 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.00000 0.50000 0.50000 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.24979 0.25603 0.50624 1.00000
  Bi2 Bi 0.24979 0.74355 0.99376 1.00000
  Bi3 Bi 0.75021 0.25645 0.00624 1.00000
  Bi4 Bi 0.75021 0.74397 0.49376 1.00000
  Bi5 Bi 0.74741 0.74662 0.00079 1.00000
  Bi6 Bi 0.24583 0.74662 0.49921 1.00000
  Bi7 Bi 0.75417 0.25338 0.50079 1.00000
  Bi8 Bi 0.25259 0.25338 0.99921 1.00000
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