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CeHgBi3

Alexandria ALEX

Alex-ID: agm003733004 · Space group: Cmcm (#63)

Basic Information

Formula
CeHgBi3
Alex-ID
agm003733004
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
347.07
ų
Cell a
6.0440
Å
Cell b
10.6361
Å
Cell c
7.5783
Å
α angle
134.57
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeHgBi3
Ce
2.00 · 20.0%
Hg
2.00 · 20.0%
Bi
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2417
eV/atom
Formation energy
-0.1186
eV/atom
Corrected total energy
-37.0611
eV
Raw total energy
-37.0611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
15.1156
Total magnetisation
1.4662
μB

Additional Information

Prototype ID

ABC3_5367_spg63

Decomposition

CeBi3 Hg

Computed at

2022-04-15 15:11:50.167694

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: agm003733004).

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 agm003733004
data_agm003733004
_cell_length_a     6.04396
_cell_length_b     10.63612
_cell_length_c     7.57833
_cell_angle_alpha  134.56725
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       347.07166
_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 0.75000 0.73018 0.46035 1.00000
  Ce2 Ce 0.25000 0.26982 0.53965 1.00000
  Hg1 Hg 0.75000 0.43759 0.87519 1.00000
  Hg2 Hg 0.25000 0.56241 0.12481 1.00000
  Bi1 Bi 0.75000 0.01480 0.41295 1.00000
  Bi2 Bi 0.75000 0.39815 0.41295 1.00000
  Bi3 Bi 0.25000 0.60185 0.58705 1.00000
  Bi4 Bi 0.25000 0.98520 0.58705 1.00000
  Bi5 Bi 0.00000 0.00000 0.00000 1.00000
  Bi6 Bi 0.50000 0.00000 0.00000 1.00000
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