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ZrMn6(AlGe2)2

Alexandria ALEX

Alex-ID: agm020282963 · Space group: P6/mmm (#191)

Basic Information

Formula
ZrMn6(AlGe2)2
Alex-ID
agm020282963
Elements
4
Sites
13
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
183.61
ų
Cell a
5.0604
Å
Cell b
5.0604
Å
Cell c
8.2796
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrMn6(AlGe2)2
Zr
1.00 · 7.7%
Mn
6.00 · 46.2%
Al
2.00 · 15.4%
Ge
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0252
eV/atom
Formation energy
-0.3001
eV/atom
Corrected total energy
-93.4271
eV
Raw total energy
-93.4271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
9.6796
Total magnetisation
10.7000
μB

Additional Information

Prototype ID

AB2C4D6_78_spg191

Decomposition

MnAl Mn2Al Zr4Mn4Ge7 Zr(MnGe)6

Computed at

2024-11-14 00:54:28.046686

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: agm020282963).

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 agm020282963
data_agm020282963
_cell_length_a     5.06036
_cell_length_b     5.06036
_cell_length_c     8.27963
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       183.61325
_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 0.50000 1.00000
  Mn1 Mn 0.50000 0.00000 0.25621 1.00000
  Mn2 Mn 0.50000 0.50000 0.25621 1.00000
  Mn3 Mn 0.00000 0.50000 0.25621 1.00000
  Mn4 Mn 0.50000 0.00000 0.74379 1.00000
  Mn5 Mn 0.50000 0.50000 0.74379 1.00000
  Mn6 Mn 0.00000 0.50000 0.74379 1.00000
  Al1 Al 0.33333 0.66667 0.00000 1.00000
  Al2 Al 0.66667 0.33333 0.00000 1.00000
  Ge1 Ge 0.00000 0.00000 0.15929 1.00000
  Ge2 Ge 0.00000 0.00000 0.84071 1.00000
  Ge3 Ge 0.33333 0.66667 0.50000 1.00000
  Ge4 Ge 0.66667 0.33333 0.50000 1.00000
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