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ZrMn4N5

Alexandria ALEX

Alex-ID: agm066487344 · Space group: I4/mmm (#139)

Basic Information

Formula
ZrMn4N5
Alex-ID
agm066487344
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
98.88
ų
Cell a
10.7125
Å
Cell b
10.7125
Å
Cell c
10.7125
Å
α angle
163.52
°
β angle
163.52
°
γ angle
23.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrMn4N5
Zr
1.00 · 10.0%
Mn
4.00 · 40.0%
N
5.00 · 50.0%

Energy & Stability

Energy above hull
0.1133
eV/atom
Formation energy
-0.6359
eV/atom
Corrected total energy
-91.3473
eV
Raw total energy
-91.3473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.9994
Total magnetisation
12.8993
μB

Additional Information

Prototype ID

AB4C5_457_spg12

Decomposition

MnN ZrN

Computed at

2024-10-14 23:43:09.241737

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: agm066487344).

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 agm066487344
data_agm066487344
_cell_length_a     10.71253
_cell_length_b     10.71253
_cell_length_c     10.71253
_cell_angle_alpha  163.52214
_cell_angle_beta   163.52214
_cell_angle_gamma  23.38496
_cell_volume       98.88489
_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 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.39408 0.39408 0.00000 1.00000
  Mn2 Mn 0.79807 0.79807 0.00000 1.00000
  Mn3 Mn 0.20193 0.20193 0.00000 1.00000
  Mn4 Mn 0.60592 0.60592 0.00000 1.00000
  N1 N 0.10667 0.10667 0.00000 1.00000
  N2 N 0.50000 0.50000 0.00000 1.00000
  N3 N 0.89333 0.89333 0.00000 1.00000
  N4 N 0.29760 0.29760 0.00000 1.00000
  N5 N 0.70240 0.70240 0.00000 1.00000
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