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CaAcCeHg3

Alexandria ALEX

Alex-ID: agm047233089 · Space group: P2_1/m (#11)

Basic Information

Formula
CaAcCeHg3
Alex-ID
agm047233089
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
356.92
ų
Cell a
6.7854
Å
Cell b
5.4606
Å
Cell c
9.6331
Å
α angle
90.00
°
β angle
90.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAcCeHg3
Ca
2.00 · 16.7%
Ac
2.00 · 16.7%
Ce
2.00 · 16.7%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-0.4021
eV/atom
Corrected total energy
-31.0801
eV
Raw total energy
-31.0801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
23.2589
Total magnetisation
2.5188
μB

Additional Information

Prototype ID

ABCD3_61_spg11

Decomposition

CaAcHg2 CeHg

Computed at

2025-02-27 03:21:55

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: agm047233089).

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 agm047233089
data_agm047233089
_cell_length_a     6.78537
_cell_length_b     5.46058
_cell_length_c     9.63305
_cell_angle_alpha  90.00000
_cell_angle_beta   90.38109
_cell_angle_gamma  90.00000
_cell_volume       356.91616
_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 0.33824 0.75000 0.92358 1.00000
  Ca2 Ca 0.66176 0.25000 0.07642 1.00000
  Ac1 Ac 0.32756 0.25000 0.41276 1.00000
  Ac2 Ac 0.67244 0.75000 0.58724 1.00000
  Ce1 Ce 0.99821 0.25000 0.75587 1.00000
  Ce2 Ce 0.00179 0.75000 0.24413 1.00000
  Hg1 Hg 0.15496 0.25000 0.07564 1.00000
  Hg2 Hg 0.17023 0.75000 0.60094 1.00000
  Hg3 Hg 0.51179 0.75000 0.24018 1.00000
  Hg4 Hg 0.84504 0.75000 0.92436 1.00000
  Hg5 Hg 0.48821 0.25000 0.75982 1.00000
  Hg6 Hg 0.82977 0.25000 0.39906 1.00000
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