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Y3HgN

Alexandria ALEX

Alex-ID: agm003109441 · Space group: Pmmm (#47)

Basic Information

Formula
Y3HgN
Alex-ID
agm003109441
Elements
3
Sites
10
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
226.35
ų
Cell a
5.9060
Å
Cell b
5.9059
Å
Cell c
6.7638
Å
α angle
90.04
°
β angle
90.01
°
γ angle
106.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3HgN
Y
6.00 · 60.0%
Hg
2.00 · 20.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1287
eV/atom
Formation energy
-0.8983
eV/atom
Corrected total energy
-64.3884
eV
Raw total energy
-64.3884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0379
eV
DOS at Fermi level
7.4171
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_993_spg47

Decomposition

Y3HgN

Computed at

2016-03-10 23:49:11

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: agm003109441).

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 agm003109441
data_agm003109441
_cell_length_a     5.90597
_cell_length_b     5.90590
_cell_length_c     6.76385
_cell_angle_alpha  90.03559
_cell_angle_beta   90.00597
_cell_angle_gamma  106.37610
_cell_volume       226.35246
_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
  Y1 Y 0.40775 0.81769 0.53717 1.00000
  Y2 Y 0.90789 0.31754 0.53706 1.00000
  Y3 Y 0.90817 0.31825 0.03228 1.00000
  Y4 Y 0.90784 0.81792 0.78467 1.00000
  Y5 Y 0.40797 0.31804 0.78479 1.00000
  Y6 Y 0.40802 0.81838 0.03242 1.00000
  Hg1 Hg 0.90820 0.81782 0.28462 1.00000
  Hg2 Hg 0.40820 0.31787 0.28479 1.00000
  N1 N 0.15795 0.56806 0.78470 1.00000
  N2 N 0.65783 0.06794 0.78476 1.00000
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