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ZrMn2N3

Alexandria ALEX

Alex-ID: agm017485961 · Space group: C2/m (#12)

Basic Information

Formula
ZrMn2N3
Alex-ID
agm017485961
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
118.94
ų
Cell a
5.3369
Å
Cell b
5.3369
Å
Cell c
5.1409
Å
α angle
80.10
°
β angle
80.10
°
γ angle
120.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrMn2N3
Zr
2.00 · 16.7%
Mn
4.00 · 33.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0965
eV/atom
Formation energy
-0.8403
eV/atom
Corrected total energy
-111.5733
eV
Raw total energy
-111.5733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
3.7869
Total magnetisation
10.1966
μB

Additional Information

Prototype ID

AB2C3_935_spg12

Decomposition

MnN ZrN

Computed at

2024-10-15 11:31:46.407424

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: agm017485961).

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 agm017485961
data_agm017485961
_cell_length_a     5.33686
_cell_length_b     5.33686
_cell_length_c     5.14090
_cell_angle_alpha  80.10338
_cell_angle_beta   80.10338
_cell_angle_gamma  120.09612
_cell_volume       118.94066
_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
  Zr1 Zr 0.33343 0.66657 0.50000 1.00000
  Zr2 Zr 0.66657 0.33343 0.50000 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  Mn3 Mn 0.16491 0.83509 0.00000 1.00000
  Mn4 Mn 0.83509 0.16491 0.00000 1.00000
  N1 N 0.23472 0.23472 0.76762 1.00000
  N2 N 0.76528 0.76528 0.23238 1.00000
  N3 N 0.90776 0.58220 0.77666 1.00000
  N4 N 0.58220 0.90776 0.77666 1.00000
  N5 N 0.41780 0.09224 0.22334 1.00000
  N6 N 0.09224 0.41780 0.22334 1.00000
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