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Er6Hg3N

Alexandria ALEX

Alex-ID: agm003580906 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Er6Hg3N
Alex-ID
agm003580906
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
502.93
ų
Cell a
6.4846
Å
Cell b
7.8375
Å
Cell c
9.9271
Å
α angle
90.00
°
β angle
85.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Hg3N
Er
12.00 · 60.0%
Hg
6.00 · 30.0%
N
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1371
eV/atom
Formation energy
-0.5659
eV/atom
Corrected total energy
-84.1424
eV
Raw total energy
-84.1424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
22.0897
Total magnetisation
0.3874
μB

Additional Information

Prototype ID

AB3C6_272_spg14

Decomposition

Er2Hg Er3HgN ErHg

Computed at

2022-03-30 09:28:40.535845

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: agm003580906).

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 agm003580906
data_agm003580906
_cell_length_a     6.48455
_cell_length_b     7.83752
_cell_length_c     9.92711
_cell_angle_alpha  90.00000
_cell_angle_beta   85.44551
_cell_angle_gamma  90.00000
_cell_volume       502.93058
_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
  Er1 Er 0.68368 0.14534 0.94754 1.00000
  Er2 Er 0.61877 0.21929 0.56482 1.00000
  Er3 Er 0.65144 0.45104 0.27596 1.00000
  Er4 Er 0.34856 0.54896 0.72404 1.00000
  Er5 Er 0.38123 0.78071 0.43518 1.00000
  Er6 Er 0.31632 0.85466 0.05246 1.00000
  Er7 Er 0.18368 0.35466 0.44754 1.00000
  Er8 Er 0.11877 0.28071 0.06482 1.00000
  Er9 Er 0.15144 0.04896 0.77596 1.00000
  Er10 Er 0.84856 0.95104 0.22404 1.00000
  Er11 Er 0.88123 0.71929 0.93518 1.00000
  Er12 Er 0.81632 0.64534 0.55246 1.00000
  Hg1 Hg 0.57572 0.88577 0.74042 1.00000
  Hg2 Hg 0.50000 0.50000 0.00000 1.00000
  Hg3 Hg 0.42428 0.11423 0.25958 1.00000
  Hg4 Hg 0.07572 0.61423 0.24042 1.00000
  Hg5 Hg 0.00000 0.00000 0.50000 1.00000
  Hg6 Hg 0.92428 0.38577 0.75958 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
  N2 N 0.00000 0.00000 0.00000 1.00000
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