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Ho3Hg2N

Alexandria ALEX

Alex-ID: agm003419983 · Space group: Cmmm (#65)

Basic Information

Formula
Ho3Hg2N
Alex-ID
agm003419983
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
260.31
ų
Cell a
4.8402
Å
Cell b
6.9281
Å
Cell c
8.1316
Å
α angle
90.04
°
β angle
107.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Hg2N
Ho
6.00 · 50.0%
Hg
4.00 · 33.3%
N
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0768
eV/atom
Formation energy
-0.8667
eV/atom
Corrected total energy
-55.2196
eV
Raw total energy
-55.2196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
8.0124
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_985_spg65

Decomposition

HoHg HoN

Computed at

2022-02-13 19:17:10.234345

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: agm003419983).

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 agm003419983
data_agm003419983
_cell_length_a     4.84017
_cell_length_b     6.92809
_cell_length_c     8.13155
_cell_angle_alpha  90.04236
_cell_angle_beta   107.32087
_cell_angle_gamma  90.00009
_cell_volume       260.31117
_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
  Ho1 Ho 0.50001 0.25000 1.00000 1.00000
  Ho2 Ho 0.49999 0.75000 0.00000 1.00000
  Ho3 Ho 0.10990 0.00008 0.21980 1.00000
  Ho4 Ho 0.89011 0.49992 0.78020 1.00000
  Ho5 Ho 0.10989 0.50008 0.21980 1.00000
  Ho6 Ho 0.89010 0.99992 0.78020 1.00000
  Hg1 Hg 0.69555 0.74976 0.39129 1.00000
  Hg2 Hg 0.69565 0.24976 0.39129 1.00000
  Hg3 Hg 0.30435 0.75024 0.60871 1.00000
  Hg4 Hg 0.30445 0.25024 0.60871 1.00000
  N1 N 0.99998 0.75000 0.00000 1.00000
  N2 N 0.00002 0.25000 1.00000 1.00000
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