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Ce3(GeH)2

Alexandria ALEX

Alex-ID: agm003307641 · Space group: C2/m (#12)

Basic Information

Formula
Ce3(GeH)2
Alex-ID
agm003307641
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
153.63
ų
Cell a
4.3482
Å
Cell b
6.0306
Å
Cell c
6.4908
Å
α angle
105.68
°
β angle
109.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(GeH)2
Ce
3.00 · 42.9%
Ge
2.00 · 28.6%
H
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1899
eV/atom
Formation energy
-0.5218
eV/atom
Corrected total energy
-37.1682
eV
Raw total energy
-37.1682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
14.5726
Total magnetisation
1.7648
μB

Additional Information

Prototype ID

A2B2C3_325_spg12

Decomposition

Ce3(GeH)2

Computed at

2022-02-03 16:04:28.669238

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: agm003307641).

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 agm003307641
data_agm003307641
_cell_length_a     4.34822
_cell_length_b     6.03055
_cell_length_c     6.49076
_cell_angle_alpha  105.67709
_cell_angle_beta   109.56978
_cell_angle_gamma  90.00000
_cell_volume       153.63398
_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 0.50000 0.00000 1.00000
  Ce2 Ce 0.32175 0.75735 0.64350 1.00000
  Ce3 Ce 0.67825 0.24265 0.35650 1.00000
  Ge1 Ge 0.64003 0.74333 0.28007 1.00000
  Ge2 Ge 0.35997 0.25667 0.71993 1.00000
  H1 H 0.83270 0.60616 0.66540 1.00000
  H2 H 0.16730 0.39384 0.33460 1.00000
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