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AcCe(PrHg2)2

Alexandria ALEX

Alex-ID: agm027697207 · Space group: R-3m (#166)

Basic Information

Formula
AcCe(PrHg2)2
Alex-ID
agm027697207
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
239.06
ų
Cell a
5.5088
Å
Cell b
5.5088
Å
Cell c
9.6452
Å
α angle
73.26
°
β angle
106.74
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCe(PrHg2)2
Ac
1.00 · 12.5%
Ce
1.00 · 12.5%
Pr
2.00 · 25.0%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0302
eV/atom
Formation energy
-0.3840
eV/atom
Corrected total energy
-24.1263
eV
Raw total energy
-24.1263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
15.2354
Total magnetisation
2.6031
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

CePrHg4 AcHg Ce PrHg

Computed at

2025-06-30 21:44:01

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: agm027697207).

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 agm027697207
data_agm027697207
_cell_length_a     5.50875
_cell_length_b     5.50875
_cell_length_c     9.64516
_cell_angle_alpha  73.26394
_cell_angle_beta   106.73606
_cell_angle_gamma  120.00102
_cell_volume       239.05617
_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 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Pr1 Pr 0.74763 0.25237 0.74227 1.00000
  Pr2 Pr 0.25237 0.74763 0.25773 1.00000
  Hg1 Hg 0.12143 0.87857 0.86380 1.00000
  Hg2 Hg 0.37353 0.62647 0.61966 1.00000
  Hg3 Hg 0.87857 0.12143 0.13620 1.00000
  Hg4 Hg 0.62647 0.37353 0.38034 1.00000
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