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Zr5Mn7

Alexandria ALEX

Alex-ID: agm010125784 · Space group: P-3m1 (#164)

Basic Information

Formula
Zr5Mn7
Alex-ID
agm010125784
Elements
2
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
189.40
ų
Cell a
5.2065
Å
Cell b
5.2065
Å
Cell c
8.0679
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5Mn7
Zr
5.00 · 41.7%
Mn
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0595
eV/atom
Formation energy
-0.0974
eV/atom
Corrected total energy
-108.0962
eV
Raw total energy
-108.0962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1159
Total magnetisation
6.4758
μB

Additional Information

Prototype ID

A5B7_37_spg164

Decomposition

ZrMn2 Zr

Computed at

2024-05-10 03:36:59.287263

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: agm010125784).

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 agm010125784
data_agm010125784
_cell_length_a     5.20652
_cell_length_b     5.20652
_cell_length_c     8.06786
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       189.40198
_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 0.66667 0.33333 0.06585 1.00000
  Zr2 Zr 0.33333 0.66667 0.93415 1.00000
  Zr3 Zr 0.33333 0.66667 0.55925 1.00000
  Zr4 Zr 0.66667 0.33333 0.44075 1.00000
  Zr5 Zr 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.65502 0.82751 0.26479 1.00000
  Mn2 Mn 0.17249 0.82751 0.26479 1.00000
  Mn3 Mn 0.17249 0.34498 0.26479 1.00000
  Mn4 Mn 0.34498 0.17249 0.73521 1.00000
  Mn5 Mn 0.82751 0.17249 0.73521 1.00000
  Mn6 Mn 0.82751 0.65502 0.73521 1.00000
  Mn7 Mn 0.00000 0.00000 0.50000 1.00000
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