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HoMg4Mo3N8

Alexandria ALEX

Alex-ID: agm042933801 · Space group: R-3m (#166)

Basic Information

Formula
HoMg4Mo3N8
Alex-ID
agm042933801
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
170.90
ų
Cell a
6.3082
Å
Cell b
6.3082
Å
Cell c
6.3082
Å
α angle
58.38
°
β angle
58.38
°
γ angle
58.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoMg4Mo3N8
Ho
1.00 · 6.3%
Mg
4.00 · 25.0%
Mo
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2661
eV/atom
Formation energy
-0.8899
eV/atom
Corrected total energy
-121.3077
eV
Raw total energy
-121.3077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8200
Total magnetisation
0.0394
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

Mg3MoN4 MgMoN2 HoN

Computed at

2024-08-15 00:37:37.803298

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: agm042933801).

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 agm042933801
data_agm042933801
_cell_length_a     6.30823
_cell_length_b     6.30823
_cell_length_c     6.30823
_cell_angle_alpha  58.37582
_cell_angle_beta   58.37582
_cell_angle_gamma  58.37582
_cell_volume       170.90399
_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 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.50000 0.00000 1.00000
  Mg3 Mg 0.50000 0.00000 0.00000 1.00000
  Mg4 Mg 0.00000 0.00000 0.50000 1.00000
  Mo1 Mo 0.00000 0.50000 0.50000 1.00000
  Mo2 Mo 0.50000 0.50000 0.00000 1.00000
  Mo3 Mo 0.50000 0.00000 0.50000 1.00000
  N1 N 0.74277 0.74277 0.26921 1.00000
  N2 N 0.26921 0.74277 0.74277 1.00000
  N3 N 0.74816 0.74816 0.74816 1.00000
  N4 N 0.74277 0.26921 0.74277 1.00000
  N5 N 0.25723 0.73079 0.25723 1.00000
  N6 N 0.25184 0.25184 0.25184 1.00000
  N7 N 0.73079 0.25723 0.25723 1.00000
  N8 N 0.25723 0.25723 0.73079 1.00000
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