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Ce4ZnHg

Alexandria ALEX

Alex-ID: agm003753262 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ce4ZnHg
Alex-ID
agm003753262
Elements
3
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
303.13
ų
Cell a
3.3698
Å
Cell b
7.4711
Å
Cell c
12.3587
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4ZnHg
Ce
8.00 · 66.7%
Zn
2.00 · 16.7%
Hg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1102
eV/atom
Formation energy
-0.0680
eV/atom
Corrected total energy
-51.5659
eV
Raw total energy
-51.5659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
29.8814
Total magnetisation
1.9106
μB

Additional Information

Prototype ID

ABC4_1141_spg36

Decomposition

CeZn Ce2Hg Ce

Computed at

2022-04-19 12:33:03.974180

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: agm003753262).

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 agm003753262
data_agm003753262
_cell_length_a     3.36978
_cell_length_b     7.47105
_cell_length_c     12.35871
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.03361
_cell_volume       303.12507
_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 0.05283 0.10566 0.24086 1.00000
  Ce2 Ce 0.94717 0.89434 0.74086 1.00000
  Ce3 Ce 0.92712 0.85425 0.03030 1.00000
  Ce4 Ce 0.07288 0.14575 0.53030 1.00000
  Ce5 Ce 0.70855 0.41710 0.31080 1.00000
  Ce6 Ce 0.29145 0.58290 0.81080 1.00000
  Ce7 Ce 0.42720 0.85440 0.46969 1.00000
  Ce8 Ce 0.57280 0.14560 0.96969 1.00000
  Zn1 Zn 0.62625 0.25251 0.73460 1.00000
  Zn2 Zn 0.37375 0.74749 0.23460 1.00000
  Hg1 Hg 0.76193 0.52386 0.57475 1.00000
  Hg2 Hg 0.23807 0.47614 0.07475 1.00000
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