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Zr6Bi2Mo

Alexandria ALEX

Alex-ID: agm003501736 · Space group: P-62m (#189)

Basic Information

Formula
Zr6Bi2Mo
Alex-ID
agm003501736
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
207.77
ų
Cell a
3.7299
Å
Cell b
8.0196
Å
Cell c
8.0203
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6Bi2Mo
Zr
6.00 · 66.7%
Bi
2.00 · 22.2%
Mo
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-0.2337
eV/atom
Corrected total energy
-71.9853
eV
Raw total energy
-71.9853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
6.7189
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1528_spg189

Decomposition

Zr3Bi Zr2Bi ZrMo2

Computed at

2022-03-12 15:09:04.418789

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: agm003501736).

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 agm003501736
data_agm003501736
_cell_length_a     3.72995
_cell_length_b     8.01964
_cell_length_c     8.02032
_cell_angle_alpha  119.99720
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       207.77435
_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 0.50000 0.60633 1.00000 1.00000
  Zr2 Zr 0.50000 0.39375 0.39377 1.00000
  Zr3 Zr 0.50000 0.99999 0.60623 1.00000
  Zr4 Zr 0.00000 0.24495 1.00000 1.00000
  Zr5 Zr 0.00000 0.75502 0.75492 1.00000
  Zr6 Zr 0.00000 0.00010 0.24508 1.00000
  Bi1 Bi 0.00000 0.33337 0.66673 1.00000
  Bi2 Bi 0.00000 0.66664 0.33327 1.00000
  Mo1 Mo 0.50000 0.99988 0.00000 1.00000
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