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Mg3H3N

Alexandria ALEX

Alex-ID: agm005906897 · Space group: R-3 (#148)

Basic Information

Formula
Mg3H3N
Alex-ID
agm005906897
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
145.70
ų
Cell a
5.7369
Å
Cell b
5.7369
Å
Cell c
6.0910
Å
α angle
61.91
°
β angle
61.91
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3H3N
Mg
6.00 · 42.9%
H
6.00 · 42.9%
N
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0945
eV/atom
Formation energy
-0.4550
eV/atom
Corrected total energy
-51.2804
eV
Raw total energy
-51.2804
eV

Electronic Structure

Indirect band gap
1.2360
eV
Direct band gap
2.1947
eV
DOS at Fermi level
-0.0010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_385_spg148

Decomposition

Mg3H3N

Computed at

2023-07-09 23:34:32.209494

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: agm005906897).

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 agm005906897
data_agm005906897
_cell_length_a     5.73689
_cell_length_b     5.73689
_cell_length_c     6.09103
_cell_angle_alpha  61.90536
_cell_angle_beta   61.90535
_cell_angle_gamma  60.00001
_cell_volume       145.69817
_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
  Mg1 Mg 0.31077 0.52621 0.24193 1.00000
  Mg2 Mg 0.92109 0.31077 0.24193 1.00000
  Mg3 Mg 0.52621 0.92109 0.24193 1.00000
  Mg4 Mg 0.47379 0.07891 0.75807 1.00000
  Mg5 Mg 0.07891 0.68923 0.75807 1.00000
  Mg6 Mg 0.68923 0.47379 0.75807 1.00000
  H1 H 0.37107 0.84771 0.63237 1.00000
  H2 H 0.84771 0.14885 0.63237 1.00000
  H3 H 0.14885 0.37107 0.63237 1.00000
  H4 H 0.85115 0.62893 0.36763 1.00000
  H5 H 0.15229 0.85115 0.36763 1.00000
  H6 H 0.62893 0.15229 0.36763 1.00000
  N1 N 0.32981 0.32981 0.01057 1.00000
  N2 N 0.67019 0.67019 0.98943 1.00000
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