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Hf3Mg2ScN6

Alexandria ALEX

Alex-ID: agm004620172 · Space group: C2/m (#12)

Basic Information

Formula
Hf3Mg2ScN6
Alex-ID
agm004620172
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
136.96
ų
Cell a
3.1906
Å
Cell b
6.3570
Å
Cell c
7.1111
Å
α angle
102.66
°
β angle
102.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Mg2ScN6
Hf
3.00 · 25.0%
Mg
2.00 · 16.7%
Sc
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
-1.8007
eV/atom
Corrected total energy
-108.7042
eV
Raw total energy
-108.7042
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4742
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

HfSc2N3 Hf3MgN4 HfMgN2

Computed at

2022-06-28 07:00:52.983822

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: agm004620172).

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 agm004620172
data_agm004620172
_cell_length_a     3.19062
_cell_length_b     6.35698
_cell_length_c     7.11113
_cell_angle_alpha  102.66123
_cell_angle_beta   102.96408
_cell_angle_gamma  90.00000
_cell_volume       136.95525
_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
  Hf1 Hf 0.50000 0.50000 0.00000 1.00000
  Hf2 Hf 0.83161 0.16946 0.66323 1.00000
  Hf3 Hf 0.16839 0.83054 0.33677 1.00000
  Mg1 Mg 0.83208 0.66377 0.66416 1.00000
  Mg2 Mg 0.16792 0.33623 0.33584 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  N1 N 0.33172 0.92354 0.66345 1.00000
  N2 N 0.66441 0.58916 0.32883 1.00000
  N3 N 0.66828 0.07646 0.33655 1.00000
  N4 N 0.99797 0.25330 0.99594 1.00000
  N5 N 0.00203 0.74670 0.00406 1.00000
  N6 N 0.33559 0.41084 0.67117 1.00000
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