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CaCeHg3

Alexandria ALEX

Alex-ID: agm005897074 · Space group: Cmcm (#63)

Basic Information

Formula
CaCeHg3
Alex-ID
agm005897074
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
265.31
ų
Cell a
3.5261
Å
Cell b
5.0595
Å
Cell c
14.9758
Å
α angle
90.00
°
β angle
96.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCeHg3
Ca
2.00 · 20.0%
Ce
2.00 · 20.0%
Hg
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0386
eV/atom
Formation energy
-0.3641
eV/atom
Corrected total energy
-21.6782
eV
Raw total energy
-21.6782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
14.1511
Total magnetisation
2.6841
μB

Additional Information

Prototype ID

ABC3_4829_spg63

Decomposition

CeHg2 CaHg

Computed at

2023-07-03 01:42:42.624147

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: agm005897074).

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 agm005897074
data_agm005897074
_cell_length_a     3.52611
_cell_length_b     5.05948
_cell_length_c     14.97579
_cell_angle_alpha  90.00000
_cell_angle_beta   96.76094
_cell_angle_gamma  90.00000
_cell_volume       265.31427
_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 0.20990 0.75000 0.41979 1.00000
  Ca2 Ca 0.79010 0.25000 0.58021 1.00000
  Ce1 Ce 0.92521 0.75000 0.85042 1.00000
  Ce2 Ce 0.07479 0.25000 0.14958 1.00000
  Hg1 Hg 0.62192 0.75000 0.24384 1.00000
  Hg2 Hg 0.37808 0.25000 0.75616 1.00000
  Hg3 Hg 0.52410 0.75000 0.04820 1.00000
  Hg4 Hg 0.47590 0.25000 0.95180 1.00000
  Hg5 Hg 0.67920 0.25000 0.35839 1.00000
  Hg6 Hg 0.32080 0.75000 0.64161 1.00000
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