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Hf4MgN

Alexandria ALEX

Alex-ID: agm003753226 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Hf4MgN
Alex-ID
agm003753226
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
263.02
ų
Cell a
5.0444
Å
Cell b
6.5313
Å
Cell c
8.7434
Å
α angle
114.07
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4MgN
Hf
8.00 · 66.7%
Mg
2.00 · 16.7%
N
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3803
eV/atom
Formation energy
-0.3319
eV/atom
Corrected total energy
-102.7044
eV
Raw total energy
-102.7044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0217
eV
DOS at Fermi level
10.8151
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1354_spg14

Decomposition

Hf6N Hf3N Mg

Computed at

2022-04-18 18:48:24.662874

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: agm003753226).

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 agm003753226
data_agm003753226
_cell_length_a     5.04437
_cell_length_b     6.53130
_cell_length_c     8.74340
_cell_angle_alpha  114.06555
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       263.02374
_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 0.25277 0.81280 0.11239 1.00000
  Hf2 Hf 0.24723 0.31280 0.11239 1.00000
  Hf3 Hf 0.76110 0.61411 0.21634 1.00000
  Hf4 Hf 0.26110 0.88589 0.78366 1.00000
  Hf5 Hf 0.73890 0.11411 0.21634 1.00000
  Hf6 Hf 0.23890 0.38589 0.78366 1.00000
  Hf7 Hf 0.75277 0.68720 0.88761 1.00000
  Hf8 Hf 0.74723 0.18720 0.88761 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  Mg2 Mg 0.50000 0.00000 0.50000 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.00000 0.00000 0.00000 1.00000
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