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HfZr2(MnN2)3

Alexandria ALEX

Alex-ID: agm033253116 · Space group: C2/m (#12)

Basic Information

Formula
HfZr2(MnN2)3
Alex-ID
agm033253116
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
133.50
ų
Cell a
7.6164
Å
Cell b
7.6164
Å
Cell c
5.8962
Å
α angle
82.39
°
β angle
82.39
°
γ angle
23.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfZr2(MnN2)3
Hf
1.00 · 8.3%
Zr
2.00 · 16.7%
Mn
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1134
eV/atom
Formation energy
-1.0959
eV/atom
Corrected total energy
-115.4245
eV
Raw total energy
-115.4245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
2.9624
Total magnetisation
9.4201
μB

Additional Information

Prototype ID

AB2C3D6_255_spg12

Decomposition

Hf2ZrN4 Mn2N ZrN MnN

Computed at

2024-10-22 02:28:11.211394

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: agm033253116).

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 agm033253116
data_agm033253116
_cell_length_a     7.61636
_cell_length_b     7.61636
_cell_length_c     5.89622
_cell_angle_alpha  82.39449
_cell_angle_beta   82.39449
_cell_angle_gamma  23.19976
_cell_volume       133.50429
_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 0.50000 1.00000
  Zr1 Zr 0.16714 0.16714 0.16858 1.00000
  Zr2 Zr 0.83286 0.83286 0.83142 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.16426 0.16426 0.67085 1.00000
  Mn3 Mn 0.83574 0.83574 0.32915 1.00000
  N1 N 0.65285 0.65285 0.44393 1.00000
  N2 N 0.32364 0.32364 0.10542 1.00000
  N3 N 0.34715 0.34715 0.55607 1.00000
  N4 N 0.99128 0.99128 0.76685 1.00000
  N5 N 0.00872 0.00872 0.23315 1.00000
  N6 N 0.67636 0.67636 0.89458 1.00000
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