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Ce2Zr2Ge2H

Alexandria ALEX

Alex-ID: agm006467331 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ce2Zr2Ge2H
Alex-ID
agm006467331
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
142.24
ų
Cell a
4.2158
Å
Cell b
4.2158
Å
Cell c
8.2774
Å
α angle
79.73
°
β angle
100.27
°
γ angle
88.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Zr2Ge2H
Ce
2.00 · 28.6%
Zr
2.00 · 28.6%
Ge
2.00 · 28.6%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0482
eV/atom
Formation energy
-0.6453
eV/atom
Corrected total energy
-45.9553
eV
Raw total energy
-45.9553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
11.6760
Total magnetisation
1.5132
μB

Additional Information

Prototype ID

AB2C2D2_1_spg139

Decomposition

CeH2 Ce4ZrGe3 Zr5Ge3 Ce

Computed at

2025-04-18 02:23:32

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: agm006467331).

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 agm006467331
data_agm006467331
_cell_length_a     4.21582
_cell_length_b     4.21582
_cell_length_c     8.27735
_cell_angle_alpha  79.72946
_cell_angle_beta   100.27054
_cell_angle_gamma  88.90952
_cell_volume       142.24175
_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
  Ce1 Ce 0.13768 0.86232 0.87285 1.00000
  Ce2 Ce 0.86232 0.13768 0.12715 1.00000
  Zr1 Zr 0.00000 0.50000 0.50000 1.00000
  Zr2 Zr 0.50000 0.00000 0.50000 1.00000
  Ge1 Ge 0.41017 0.58983 0.24823 1.00000
  Ge2 Ge 0.58983 0.41017 0.75177 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
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