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ZrMn7

Alexandria ALEX

Alex-ID: agm005497853 · Space group: Fm-3m (#225)

Basic Information

Formula
ZrMn7
Alex-ID
agm005497853
Elements
2
Sites
8
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
105.85
ų
Cell a
5.3097
Å
Cell b
5.3097
Å
Cell c
5.3097
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrMn7
Zr
1.00 · 12.5%
Mn
7.00 · 87.5%

Energy & Stability

Energy above hull
0.3346
eV/atom
Formation energy
0.2638
eV/atom
Corrected total energy
-70.6250
eV
Raw total energy
-70.6250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7957
Total magnetisation
9.9674
μB

Additional Information

Prototype ID

AB7_0_spg225

Decomposition

ZrMn12 ZrMn2

Computed at

2023-03-19 02:08:04.018065

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: agm005497853).

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 agm005497853
data_agm005497853
_cell_length_a     5.30968
_cell_length_b     5.30968
_cell_length_c     5.30968
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       105.84970
_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 0.00000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Mn3 Mn 0.50000 0.50000 0.00000 1.00000
  Mn4 Mn 0.00000 0.00000 0.50000 1.00000
  Mn5 Mn 0.00000 0.50000 0.00000 1.00000
  Mn6 Mn 0.50000 0.00000 0.00000 1.00000
  Mn7 Mn 0.50000 0.50000 0.50000 1.00000
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