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Sr4HgN2

Alexandria ALEX

Alex-ID: agm096407044 · Space group: Immm (#71)

Basic Information

Formula
Sr4HgN2
Alex-ID
agm096407044
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
192.02
ų
Cell a
3.7547
Å
Cell b
5.3230
Å
Cell c
10.1282
Å
α angle
74.75
°
β angle
100.13
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4HgN2
Sr
4.00 · 57.1%
Hg
1.00 · 14.3%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0134
eV/atom
Formation energy
-0.6298
eV/atom
Corrected total energy
-27.4323
eV
Raw total energy
-27.4323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0994
eV
DOS at Fermi level
3.6359
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_21_spg44

Decomposition

Sr2HgN Sr2N

Computed at

2025-04-11 10:37:53

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: agm096407044).

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 agm096407044
data_agm096407044
_cell_length_a     3.75467
_cell_length_b     5.32303
_cell_length_c     10.12819
_cell_angle_alpha  74.75059
_cell_angle_beta   100.13002
_cell_angle_gamma  89.98704
_cell_volume       192.02178
_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
  Sr1 Sr 0.88892 0.10308 0.00752 1.00000
  Sr2 Sr 0.71501 0.28668 0.64114 1.00000
  Sr3 Sr 0.11089 0.89694 0.42101 1.00000
  Sr4 Sr 0.28471 0.71338 0.78739 1.00000
  Hg1 Hg 0.50069 0.49984 0.21440 1.00000
  N1 N 0.30502 0.19192 0.83010 1.00000
  N2 N 0.69476 0.80815 0.59844 1.00000
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