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Zr3MnAl3Ge2

Alexandria ALEX

Alex-ID: agm002248741 · Space group: P-62m (#189)

Basic Information

Formula
Zr3MnAl3Ge2
Alex-ID
agm002248741
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
155.85
ų
Cell a
4.0130
Å
Cell b
6.6966
Å
Cell c
6.6966
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3MnAl3Ge2
Ge
2.00 · 22.2%
Mn
1.00 · 11.1%
Al
3.00 · 33.3%
Zr
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0355
eV/atom
Formation energy
-0.5760
eV/atom
Corrected total energy
-60.4696
eV
Raw total energy
-60.4696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3177
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

ZrAl3 Zr5Ge4 ZrMn2Al5 ZrGe

Computed at

2018-09-30 00:12:12

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: agm002248741).

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 agm002248741
data_agm002248741
_cell_length_a     4.01302
_cell_length_b     6.69662
_cell_length_c     6.69662
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       155.85226
_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
  Ge1 Ge 0.50000 0.33333 0.66667 1.00000
  Ge2 Ge 0.50000 0.66667 0.33333 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.76961 0.76961 1.00000
  Al2 Al 0.50000 0.23039 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.23039 1.00000
  Zr1 Zr 0.00000 1.00000 0.60345 1.00000
  Zr2 Zr 0.00000 0.60345 1.00000 1.00000
  Zr3 Zr 0.00000 0.39655 0.39655 1.00000
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