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AcCe(HoHg2)2

Alexandria ALEX

Alex-ID: agm004809934 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
AcCe(HoHg2)2
Alex-ID
agm004809934
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
226.87
ų
Cell a
5.3726
Å
Cell b
5.3726
Å
Cell c
9.5910
Å
α angle
73.73
°
β angle
73.73
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCe(HoHg2)2
Ac
1.00 · 12.5%
Ce
1.00 · 12.5%
Ho
2.00 · 25.0%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0372
eV/atom
Formation energy
-0.3674
eV/atom
Corrected total energy
-23.5823
eV
Raw total energy
-23.5823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
14.6015
Total magnetisation
1.6569
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

CeHo4Hg5 CeHg AcHg

Computed at

2022-07-13 12:57:44.787703

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: agm004809934).

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 agm004809934
data_agm004809934
_cell_length_a     5.37265
_cell_length_b     5.37265
_cell_length_c     9.59098
_cell_angle_alpha  73.73452
_cell_angle_beta   73.73452
_cell_angle_gamma  60.00000
_cell_volume       226.87103
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.75487 0.75487 0.73539 1.00000
  Ho2 Ho 0.24513 0.24513 0.26461 1.00000
  Hg1 Hg 0.38213 0.38213 0.85362 1.00000
  Hg2 Hg 0.87343 0.87343 0.37971 1.00000
  Hg3 Hg 0.12657 0.12657 0.62029 1.00000
  Hg4 Hg 0.61787 0.61787 0.14638 1.00000
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