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AcHg2N

Alexandria ALEX

Alex-ID: agm005706153 · Space group: Cmcm (#63)

Basic Information

Formula
AcHg2N
Alex-ID
agm005706153
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
225.87
ų
Cell a
3.7189
Å
Cell b
3.7295
Å
Cell c
16.3937
Å
α angle
90.00
°
β angle
96.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcHg2N
Ac
2.00 · 25.0%
Hg
4.00 · 50.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0580
eV/atom
Formation energy
-0.5827
eV/atom
Corrected total energy
-30.2268
eV
Raw total energy
-30.2268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4232
eV
DOS at Fermi level
2.8467
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_371_spg11

Decomposition

Hg AcN

Computed at

2023-07-13 04:27:07.904007

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: agm005706153).

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 agm005706153
data_agm005706153
_cell_length_a     3.71895
_cell_length_b     3.72949
_cell_length_c     16.39372
_cell_angle_alpha  90.00000
_cell_angle_beta   96.59949
_cell_angle_gamma  90.00000
_cell_volume       225.87043
_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 0.20536 0.25000 0.41214 1.00000
  Ac2 Ac 0.79464 0.75000 0.58786 1.00000
  Hg1 Hg 0.60318 0.25000 0.21098 1.00000
  Hg2 Hg 0.39682 0.75000 0.78902 1.00000
  Hg3 Hg 0.03915 0.75000 0.08203 1.00000
  Hg4 Hg 0.96085 0.25000 0.91797 1.00000
  N1 N 0.71752 0.75000 0.43551 1.00000
  N2 N 0.28248 0.25000 0.56449 1.00000
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