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Ca4Pu3Hg4

Alexandria ALEX

Alex-ID: agm009778935 · Space group: P2/m (#10)

Basic Information

Formula
Ca4Pu3Hg4
Alex-ID
agm009778935
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
320.80
ų
Cell a
3.8508
Å
Cell b
8.5101
Å
Cell c
10.4317
Å
α angle
69.78
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Pu3Hg4
Ca
4.00 · 36.4%
Pu
3.00 · 27.3%
Hg
4.00 · 36.4%

Energy & Stability

Energy above hull
0.3544
eV/atom
Formation energy
-0.0268
eV/atom
Corrected total energy
-52.7429
eV
Raw total energy
-52.7429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
21.0634
Total magnetisation
5.7477
μB

Additional Information

Prototype ID

A3B4C4_615_spg12

Decomposition

Pu CaHg

Computed at

2024-05-28 13:20:01.655705

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: agm009778935).

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 agm009778935
data_agm009778935
_cell_length_a     3.85084
_cell_length_b     8.51014
_cell_length_c     10.43169
_cell_angle_alpha  69.78445
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       320.80029
_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 0.50000 0.75106 0.32285 1.00000
  Ca2 Ca 0.00000 0.21125 0.04969 1.00000
  Ca3 Ca 0.00000 0.78875 0.95031 1.00000
  Ca4 Ca 0.50000 0.24894 0.67715 1.00000
  Pu1 Pu 0.50000 0.13981 0.35801 1.00000
  Pu2 Pu 0.50000 0.86019 0.64199 1.00000
  Pu3 Pu 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.00000 0.40837 0.40258 1.00000
  Hg2 Hg 0.00000 0.59163 0.59742 1.00000
  Hg3 Hg 0.50000 0.49297 0.85630 1.00000
  Hg4 Hg 0.50000 0.50703 0.14370 1.00000
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