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Zr2BeGe2

Alexandria ALEX

Alex-ID: agm005961330 · Space group: C2/m (#12)

Basic Information

Formula
Zr2BeGe2
Alex-ID
agm005961330
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
166.86
ų
Cell a
3.8176
Å
Cell b
5.3630
Å
Cell c
8.9507
Å
α angle
89.52
°
β angle
77.69
°
γ angle
69.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2BeGe2
Zr
4.00 · 40.0%
Be
2.00 · 20.0%
Ge
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0498
eV/atom
Formation energy
-0.6697
eV/atom
Corrected total energy
-66.8111
eV
Raw total energy
-66.8111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1212
eV
DOS at Fermi level
2.0944
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2434_spg12

Decomposition

ZrBeGe ZrGe

Computed at

2023-08-03 10:36:16.913001

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: agm005961330).

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 agm005961330
data_agm005961330
_cell_length_a     3.81761
_cell_length_b     5.36304
_cell_length_c     8.95065
_cell_angle_alpha  89.51575
_cell_angle_beta   77.68661
_cell_angle_gamma  69.15026
_cell_volume       166.85868
_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 0.66353 0.34363 0.32931 1.00000
  Zr2 Zr 0.92017 0.27067 0.88899 1.00000
  Zr3 Zr 0.33647 0.65637 0.67069 1.00000
  Zr4 Zr 0.07983 0.72933 0.11101 1.00000
  Be1 Be 0.61880 0.08836 0.67405 1.00000
  Be2 Be 0.38120 0.91164 0.32595 1.00000
  Ge1 Ge 0.09378 0.24566 0.56678 1.00000
  Ge2 Ge 0.64501 0.82546 0.88451 1.00000
  Ge3 Ge 0.90622 0.75434 0.43322 1.00000
  Ge4 Ge 0.35499 0.17454 0.11549 1.00000
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