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AcCeHg17

Alexandria ALEX

Alex-ID: agm005772256 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
AcCeHg17
Alex-ID
agm005772256
Elements
3
Sites
19
Space group
R3m (#160)
Crystal system
trigonal
Volume
510.38
ų
Cell a
8.2222
Å
Cell b
8.2222
Å
Cell c
8.2222
Å
α angle
75.48
°
β angle
75.48
°
γ angle
75.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCeHg17
Ac
1.00 · 5.3%
Ce
1.00 · 5.3%
Hg
17.00 · 89.5%

Energy & Stability

Energy above hull
0.0659
eV/atom
Formation energy
-0.0682
eV/atom
Corrected total energy
-17.4743
eV
Raw total energy
-17.4743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.7439
Total magnetisation
1.3215
μB

Additional Information

Prototype ID

ABC17_3_spg160

Decomposition

CeHg3 AcHg3 Hg

Computed at

2023-07-11 22:18:25.217350

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: agm005772256).

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 agm005772256
data_agm005772256
_cell_length_a     8.22224
_cell_length_b     8.22224
_cell_length_c     8.22224
_cell_angle_alpha  75.48463
_cell_angle_beta   75.48463
_cell_angle_gamma  75.48462
_cell_volume       510.37796
_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 0.64175 0.64175 0.64175 1.00000
  Ce1 Ce 0.32093 0.32093 0.32093 1.00000
  Hg1 Hg 0.30629 0.00491 0.69216 1.00000
  Hg2 Hg 0.69216 0.30629 0.00491 1.00000
  Hg3 Hg 0.00491 0.69216 0.30629 1.00000
  Hg4 Hg 0.30629 0.69216 0.00491 1.00000
  Hg5 Hg 0.00491 0.30629 0.69216 1.00000
  Hg6 Hg 0.69216 0.00491 0.30629 1.00000
  Hg7 Hg 0.34671 0.90476 0.34671 1.00000
  Hg8 Hg 0.34671 0.34671 0.90476 1.00000
  Hg9 Hg 0.90476 0.34671 0.34671 1.00000
  Hg10 Hg 0.59145 0.23613 0.59145 1.00000
  Hg11 Hg 0.59145 0.59145 0.23613 1.00000
  Hg12 Hg 0.23613 0.59145 0.59145 1.00000
  Hg13 Hg 0.93122 0.58294 0.93122 1.00000
  Hg14 Hg 0.93122 0.93122 0.58294 1.00000
  Hg15 Hg 0.58294 0.93122 0.93122 1.00000
  Hg16 Hg 0.94887 0.94887 0.94887 1.00000
  Hg17 Hg 0.11913 0.11913 0.11913 1.00000
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