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Zr2Ge2H

Alexandria ALEX

Alex-ID: agm007286956 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Zr2Ge2H
Alex-ID
agm007286956
Elements
3
Sites
10
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
174.64
ų
Cell a
6.8651
Å
Cell b
6.8651
Å
Cell c
6.8043
Å
α angle
90.00
°
β angle
90.00
°
γ angle
147.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Ge2H
Zr
4.00 · 40.0%
Ge
4.00 · 40.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1840
eV/atom
Formation energy
-0.5159
eV/atom
Corrected total energy
-64.3007
eV
Raw total energy
-64.3007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0212
eV
DOS at Fermi level
5.9468
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_481_spg8

Decomposition

ZrGe ZrGe2 ZrH2

Computed at

2024-05-29 09:19:03.392737

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: agm007286956).

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 agm007286956
data_agm007286956
_cell_length_a     6.86507
_cell_length_b     6.86507
_cell_length_c     6.80426
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  147.00387
_cell_volume       174.63604
_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 0.45143 0.54857 0.39138 1.00000
  Zr2 Zr 0.83994 0.16006 0.03670 1.00000
  Zr3 Zr 0.16006 0.83994 0.53670 1.00000
  Zr4 Zr 0.54857 0.45143 0.89138 1.00000
  Ge1 Ge 0.94630 0.05370 0.68643 1.00000
  Ge2 Ge 0.80146 0.19854 0.44260 1.00000
  Ge3 Ge 0.19854 0.80146 0.94260 1.00000
  Ge4 Ge 0.05370 0.94630 0.18643 1.00000
  H1 H 0.40442 0.59558 0.07725 1.00000
  H2 H 0.59558 0.40442 0.57725 1.00000
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