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Zr2Ge4Mo3

Alexandria ALEX

Alex-ID: agm005676566 · Space group: P2_1/c (#14)

Basic Information

Formula
Zr2Ge4Mo3
Alex-ID
agm005676566
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
304.20
ų
Cell a
6.7994
Å
Cell b
6.8726
Å
Cell c
6.9196
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Ge4Mo3
Zr
4.00 · 22.2%
Ge
8.00 · 44.4%
Mo
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4652
eV/atom
Corrected total energy
-144.4923
eV
Raw total energy
-144.4923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0411
eV
DOS at Fermi level
11.3786
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_763_spg14

Decomposition

Zr2Ge4Mo3

Computed at

2023-06-27 03:32:19.555324

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: agm005676566).

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 agm005676566
data_agm005676566
_cell_length_a     6.79936
_cell_length_b     6.87256
_cell_length_c     6.91962
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.81441
_cell_volume       304.20370
_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 0.55493 0.19061 0.33135 1.00000
  Zr2 Zr 0.94507 0.80939 0.83135 1.00000
  Zr3 Zr 0.44507 0.80939 0.66865 1.00000
  Zr4 Zr 0.05493 0.19061 0.16865 1.00000
  Ge1 Ge 0.85264 0.08812 0.54453 1.00000
  Ge2 Ge 0.64736 0.91188 0.04453 1.00000
  Ge3 Ge 0.14736 0.91188 0.45547 1.00000
  Ge4 Ge 0.35264 0.08812 0.95547 1.00000
  Ge5 Ge 0.86447 0.50145 0.13810 1.00000
  Ge6 Ge 0.63553 0.49855 0.63810 1.00000
  Ge7 Ge 0.13553 0.49855 0.86190 1.00000
  Ge8 Ge 0.36447 0.50145 0.36190 1.00000
  Mo1 Mo 0.00000 0.50000 0.50000 1.00000
  Mo2 Mo 0.50000 0.50000 0.00000 1.00000
  Mo3 Mo 0.74960 0.24402 0.84359 1.00000
  Mo4 Mo 0.75040 0.75598 0.34359 1.00000
  Mo5 Mo 0.25040 0.75598 0.15641 1.00000
  Mo6 Mo 0.24960 0.24402 0.65641 1.00000
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