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CeHg3Bi

Alexandria ALEX

Alex-ID: agm005877406 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
CeHg3Bi
Alex-ID
agm005877406
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
570.10
ų
Cell a
6.8102
Å
Cell b
10.0097
Å
Cell c
8.3631
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeHg3Bi
Ce
4.00 · 20.0%
Hg
12.00 · 60.0%
Bi
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1346
eV/atom
Formation energy
-0.1835
eV/atom
Corrected total energy
-47.2606
eV
Raw total energy
-47.2606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
32.3104
Total magnetisation
4.0313
μB

Additional Information

Prototype ID

ABC3_4893_spg62

Decomposition

CeHg2Bi Hg

Computed at

2023-07-03 10:01:45.714993

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: agm005877406).

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 agm005877406
data_agm005877406
_cell_length_a     6.81024
_cell_length_b     10.00971
_cell_length_c     8.36308
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       570.09879
_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 0.42360 0.68030 1.00000
  Ce2 Ce 0.25000 0.07640 0.18030 1.00000
  Ce3 Ce 0.25000 0.57640 0.31970 1.00000
  Ce4 Ce 0.75000 0.92360 0.81970 1.00000
  Hg1 Hg 0.98846 0.81108 0.15104 1.00000
  Hg2 Hg 0.48846 0.68892 0.65104 1.00000
  Hg3 Hg 0.01154 0.68892 0.65104 1.00000
  Hg4 Hg 0.48846 0.18892 0.84896 1.00000
  Hg5 Hg 0.01154 0.18892 0.84896 1.00000
  Hg6 Hg 0.51154 0.31108 0.34896 1.00000
  Hg7 Hg 0.98846 0.31108 0.34896 1.00000
  Hg8 Hg 0.51154 0.81108 0.15104 1.00000
  Hg9 Hg 0.75000 0.09140 0.15402 1.00000
  Hg10 Hg 0.25000 0.40860 0.65402 1.00000
  Hg11 Hg 0.25000 0.90860 0.84598 1.00000
  Hg12 Hg 0.75000 0.59140 0.34598 1.00000
  Bi1 Bi 0.00000 0.00000 0.50000 1.00000
  Bi2 Bi 0.50000 0.50000 0.00000 1.00000
  Bi3 Bi 0.00000 0.50000 0.00000 1.00000
  Bi4 Bi 0.50000 0.00000 0.50000 1.00000
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