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Ac(Nd3Hg)2

Alexandria ALEX

Alex-ID: agm003500829 · Space group: C2/c (#15)

Basic Information

Formula
Ac(Nd3Hg)2
Alex-ID
agm003500829
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
592.37
ų
Cell a
5.7792
Å
Cell b
10.6015
Å
Cell c
10.6015
Å
α angle
66.49
°
β angle
85.01
°
γ angle
85.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(Nd3Hg)2
Ac
2.00 · 11.1%
Nd
12.00 · 66.7%
Hg
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1125
eV/atom
Formation energy
-0.0907
eV/atom
Corrected total energy
-68.5610
eV
Raw total energy
-68.5610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0172
eV
DOS at Fermi level
22.1992
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_646_spg15

Decomposition

Nd2Hg Ac Nd

Computed at

2022-03-01 07:18:52.311553

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: agm003500829).

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 agm003500829
data_agm003500829
_cell_length_a     5.77924
_cell_length_b     10.60146
_cell_length_c     10.60146
_cell_angle_alpha  66.48602
_cell_angle_beta   85.00968
_cell_angle_gamma  85.00968
_cell_volume       592.36919
_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 0.25000 0.18628 0.81372 1.00000
  Ac2 Ac 0.75000 0.81372 0.18628 1.00000
  Nd1 Nd 0.39864 0.67034 0.48169 1.00000
  Nd2 Nd 0.10136 0.51831 0.32966 1.00000
  Nd3 Nd 0.60136 0.32966 0.51831 1.00000
  Nd4 Nd 0.89864 0.48169 0.67034 1.00000
  Nd5 Nd 0.66524 0.12458 0.34905 1.00000
  Nd6 Nd 0.83476 0.65095 0.87542 1.00000
  Nd7 Nd 0.33476 0.87542 0.65095 1.00000
  Nd8 Nd 0.16524 0.34905 0.12458 1.00000
  Nd9 Nd 0.29016 0.78413 0.99579 1.00000
  Nd10 Nd 0.20984 0.00421 0.21587 1.00000
  Nd11 Nd 0.70984 0.21587 0.00421 1.00000
  Nd12 Nd 0.79016 0.99579 0.78413 1.00000
  Hg1 Hg 0.37846 0.52368 0.81484 1.00000
  Hg2 Hg 0.12154 0.18516 0.47632 1.00000
  Hg3 Hg 0.62154 0.47632 0.18516 1.00000
  Hg4 Hg 0.87846 0.81484 0.52368 1.00000
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