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AcNdHg17

Alexandria ALEX

Alex-ID: agm005772213 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
AcNdHg17
Alex-ID
agm005772213
Elements
3
Sites
19
Space group
R3m (#160)
Crystal system
trigonal
Volume
507.05
ų
Cell a
8.2193
Å
Cell b
8.2193
Å
Cell c
8.2193
Å
α angle
75.01
°
β angle
75.01
°
γ angle
75.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcNdHg17
Ac
1.00 · 5.3%
Nd
1.00 · 5.3%
Hg
17.00 · 89.5%

Energy & Stability

Energy above hull
0.0711
eV/atom
Formation energy
-0.0803
eV/atom
Corrected total energy
-16.5432
eV
Raw total energy
-16.5432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
7.4393
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC17_3_spg160

Decomposition

NdHg3 AcHg3 Hg

Computed at

2023-07-11 18:21:49.049323

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: agm005772213).

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 agm005772213
data_agm005772213
_cell_length_a     8.21932
_cell_length_b     8.21932
_cell_length_c     8.21932
_cell_angle_alpha  75.00695
_cell_angle_beta   75.00694
_cell_angle_gamma  75.00695
_cell_volume       507.05096
_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 0.63983 0.63983 0.63983 1.00000
  Nd1 Nd 0.32222 0.32222 0.32222 1.00000
  Hg1 Hg 0.30683 0.00495 0.69229 1.00000
  Hg2 Hg 0.69229 0.30683 0.00495 1.00000
  Hg3 Hg 0.00495 0.69229 0.30683 1.00000
  Hg4 Hg 0.30683 0.69229 0.00495 1.00000
  Hg5 Hg 0.00495 0.30683 0.69229 1.00000
  Hg6 Hg 0.69229 0.00495 0.30683 1.00000
  Hg7 Hg 0.34621 0.90763 0.34621 1.00000
  Hg8 Hg 0.34621 0.34621 0.90763 1.00000
  Hg9 Hg 0.90763 0.34621 0.34621 1.00000
  Hg10 Hg 0.59081 0.23729 0.59081 1.00000
  Hg11 Hg 0.59081 0.59081 0.23729 1.00000
  Hg12 Hg 0.23729 0.59081 0.59081 1.00000
  Hg13 Hg 0.93091 0.58345 0.93091 1.00000
  Hg14 Hg 0.93091 0.93091 0.58345 1.00000
  Hg15 Hg 0.58345 0.93091 0.93091 1.00000
  Hg16 Hg 0.94809 0.94809 0.94809 1.00000
  Hg17 Hg 0.11750 0.11750 0.11750 1.00000
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