Navigation

HEAS Data Platform · Materials Science Database

Zr2Mn6HN

Alexandria ALEX

Alex-ID: agm007244010 · Space group: Fm-3m (#225)

Basic Information

Formula
Zr2Mn6HN
Alex-ID
agm007244010
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
117.05
ų
Cell a
5.4907
Å
Cell b
5.4907
Å
Cell c
5.4907
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Mn6HN
Zr
2.00 · 20.0%
Mn
6.00 · 60.0%
H
1.00 · 10.0%
N
1.00 · 10.0%

Energy & Stability

Energy above hull
0.3598
eV/atom
Formation energy
-0.1451
eV/atom
Corrected total energy
-84.7569
eV
Raw total energy
-84.7569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9280
Total magnetisation
7.9608
μB

Additional Information

Prototype ID

ABC2D6_2216_spg2

Decomposition

Zr2HN Mn

Computed at

2024-02-09 14:24:43

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: agm007244010).

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 agm007244010
data_agm007244010
_cell_length_a     5.49069
_cell_length_b     5.49069
_cell_length_c     5.49069
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       117.04837
_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 0.25000 0.25000 0.25000 1.00000
  Zr2 Zr 0.75000 0.75000 0.75000 1.00000
  Mn1 Mn 0.74959 0.25041 0.74959 1.00000
  Mn2 Mn 0.74959 0.74959 0.25041 1.00000
  Mn3 Mn 0.25041 0.74959 0.25041 1.00000
  Mn4 Mn 0.25041 0.74959 0.74959 1.00000
  Mn5 Mn 0.25041 0.25041 0.74959 1.00000
  Mn6 Mn 0.74959 0.25041 0.25041 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
Get direct link