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Ce2Ge2H5

Alexandria ALEX

Alex-ID: agm007128229 · Space group: Imma (#74)

Basic Information

Formula
Ce2Ge2H5
Alex-ID
agm007128229
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
234.02
ų
Cell a
9.4410
Å
Cell b
9.4410
Å
Cell c
9.4410
Å
α angle
155.86
°
β angle
136.97
°
γ angle
49.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Ge2H5
Ce
4.00 · 22.2%
Ge
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1467
eV/atom
Formation energy
-0.3874
eV/atom
Corrected total energy
-81.5757
eV
Raw total energy
-81.5757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1334
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1180_spg9

Decomposition

CeH3 CeGeH Ge

Computed at

2024-03-05 13:29:23.923399

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: agm007128229).

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 agm007128229
data_agm007128229
_cell_length_a     9.44097
_cell_length_b     9.44097
_cell_length_c     9.44097
_cell_angle_alpha  155.85863
_cell_angle_beta   136.96926
_cell_angle_gamma  49.94469
_cell_volume       234.01641
_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 0.00000 0.91696 0.91696 1.00000
  Ce2 Ce 0.50000 0.41696 0.91696 1.00000
  Ce3 Ce 0.74225 0.66705 0.90930 1.00000
  Ce4 Ce 0.25775 0.16705 0.92479 1.00000
  Ge1 Ge 0.00202 0.28719 0.54888 1.00000
  Ge2 Ge 0.99798 0.54686 0.28516 1.00000
  Ge3 Ge 0.23831 0.78719 0.28516 1.00000
  Ge4 Ge 0.76169 0.04686 0.54888 1.00000
  H1 H 0.19090 0.44145 0.58331 1.00000
  H2 H 0.80910 0.39241 0.25055 1.00000
  H3 H 0.35814 0.94145 0.25055 1.00000
  H4 H 0.64186 0.89241 0.58331 1.00000
  H5 H 0.78310 0.79128 0.82578 1.00000
  H6 H 0.21690 0.04268 0.00819 1.00000
  H7 H 0.46550 0.29128 0.00819 1.00000
  H8 H 0.53450 0.54268 0.82578 1.00000
  H9 H 0.41585 0.66708 0.58293 1.00000
  H10 H 0.58415 0.16708 0.25123 1.00000
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