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AcMg2NpHg4

Alexandria ALEX

Alex-ID: agm026459110 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
AcMg2NpHg4
Alex-ID
agm026459110
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
206.77
ų
Cell a
9.2672
Å
Cell b
9.2672
Å
Cell c
9.2672
Å
α angle
32.71
°
β angle
32.71
°
γ angle
32.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcMg2NpHg4
Ac
1.00 · 12.5%
Mg
2.00 · 25.0%
Np
1.00 · 12.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0908
eV/atom
Formation energy
-0.1772
eV/atom
Corrected total energy
-23.1000
eV
Raw total energy
-23.1000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
10.0576
Total magnetisation
4.2161
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

AcMg3Hg4 MgHg AcHg3 Np

Computed at

2024-12-28 04:21:54

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: agm026459110).

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 agm026459110
data_agm026459110
_cell_length_a     9.26724
_cell_length_b     9.26724
_cell_length_c     9.26724
_cell_angle_alpha  32.71322
_cell_angle_beta   32.71322
_cell_angle_gamma  32.71322
_cell_volume       206.76846
_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
  Mg1 Mg 0.24478 0.24478 0.24478 1.00000
  Mg2 Mg 0.75522 0.75522 0.75522 1.00000
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.61736 0.61736 0.61736 1.00000
  Hg2 Hg 0.12803 0.12803 0.12803 1.00000
  Hg3 Hg 0.87197 0.87197 0.87197 1.00000
  Hg4 Hg 0.38264 0.38264 0.38264 1.00000
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