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Ca2CeHg3

Alexandria ALEX

Alex-ID: agm019449010 · Space group: Cmmm (#65)

Basic Information

Formula
Ca2CeHg3
Alex-ID
agm019449010
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
332.09
ų
Cell a
8.5121
Å
Cell b
8.5121
Å
Cell c
7.6497
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2CeHg3
Ca
4.00 · 33.3%
Ce
2.00 · 16.7%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-0.4425
eV/atom
Corrected total energy
-27.3518
eV
Raw total energy
-27.3518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
20.7025
Total magnetisation
1.9908
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

Ca2CeHg3

Computed at

2025-03-25 04:53:55

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: agm019449010).

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 agm019449010
data_agm019449010
_cell_length_a     8.51206
_cell_length_b     8.51206
_cell_length_c     7.64967
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.19028
_cell_volume       332.08931
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.00000 0.00000 0.50000 1.00000
  Ca3 Ca 0.33295 0.66705 0.50000 1.00000
  Ca4 Ca 0.66705 0.33295 0.50000 1.00000
  Ce1 Ce 0.33265 0.66735 0.00000 1.00000
  Ce2 Ce 0.66735 0.33265 0.00000 1.00000
  Hg1 Hg 0.83411 0.16589 0.75058 1.00000
  Hg2 Hg 0.50000 0.50000 0.24628 1.00000
  Hg3 Hg 0.16589 0.83411 0.24942 1.00000
  Hg4 Hg 0.83411 0.16589 0.24942 1.00000
  Hg5 Hg 0.16589 0.83411 0.75058 1.00000
  Hg6 Hg 0.50000 0.50000 0.75372 1.00000
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