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ZrMn4Mo3N8

Alexandria ALEX

Alex-ID: agm044482307 · Space group: R-3m (#166)

Basic Information

Formula
ZrMn4Mo3N8
Alex-ID
agm044482307
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
159.89
ų
Cell a
6.1883
Å
Cell b
6.1883
Å
Cell c
6.1883
Å
α angle
58.00
°
β angle
58.00
°
γ angle
58.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrMn4Mo3N8
Zr
1.00 · 6.3%
Mn
4.00 · 25.0%
Mo
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2028
eV/atom
Formation energy
-0.4941
eV/atom
Corrected total energy
-149.2457
eV
Raw total energy
-149.2456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0760
eV
DOS at Fermi level
10.2543
Total magnetisation
14.3163
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

MnMoN2 ZrMoN2 MnN

Computed at

2024-08-08 02:55:36.631490

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: agm044482307).

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 agm044482307
data_agm044482307
_cell_length_a     6.18825
_cell_length_b     6.18825
_cell_length_c     6.18825
_cell_angle_alpha  58.00248
_cell_angle_beta   58.00248
_cell_angle_gamma  58.00248
_cell_volume       159.88918
_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 0.50000 0.50000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.50000 0.50000 1.00000
  Mn3 Mn 0.50000 0.00000 0.50000 1.00000
  Mn4 Mn 0.50000 0.50000 0.00000 1.00000
  Mo1 Mo 0.00000 0.50000 0.00000 1.00000
  Mo2 Mo 0.00000 0.00000 0.50000 1.00000
  Mo3 Mo 0.50000 0.00000 0.00000 1.00000
  N1 N 0.76237 0.76237 0.24384 1.00000
  N2 N 0.76237 0.24384 0.76237 1.00000
  N3 N 0.74790 0.74790 0.74790 1.00000
  N4 N 0.24384 0.76237 0.76237 1.00000
  N5 N 0.75616 0.23763 0.23763 1.00000
  N6 N 0.25210 0.25210 0.25210 1.00000
  N7 N 0.23763 0.75616 0.23763 1.00000
  N8 N 0.23763 0.23763 0.75616 1.00000
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