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Ce2GaHRu

Alexandria ALEX

Alex-ID: agm007488668 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ce2GaHRu
Alex-ID
agm007488668
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
195.61
ų
Cell a
3.8920
Å
Cell b
6.1503
Å
Cell c
8.8403
Å
α angle
67.58
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2GaHRu
Ce
4.00 · 40.0%
Ga
2.00 · 20.0%
H
2.00 · 20.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0856
eV/atom
Formation energy
-0.4828
eV/atom
Corrected total energy
-59.6528
eV
Raw total energy
-59.6528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
15.5562
Total magnetisation
1.6194
μB

Additional Information

Prototype ID

ABCD2_1555_spg11

Decomposition

Ce2GaRu CeH2 CeGaRu

Computed at

2024-03-06 02:36:00.297483

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: agm007488668).

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 agm007488668
data_agm007488668
_cell_length_a     3.89197
_cell_length_b     6.15028
_cell_length_c     8.84033
_cell_angle_alpha  67.58088
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       195.61439
_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 0.75000 0.80143 0.91995 1.00000
  Ce2 Ce 0.75000 0.27361 0.46749 1.00000
  Ce3 Ce 0.25000 0.19857 0.08005 1.00000
  Ce4 Ce 0.25000 0.72639 0.53251 1.00000
  Ga1 Ga 0.25000 0.63647 0.21564 1.00000
  Ga2 Ga 0.75000 0.36353 0.78436 1.00000
  H1 H 0.25000 0.80493 0.77170 1.00000
  H2 H 0.75000 0.19507 0.22830 1.00000
  Ru1 Ru 0.25000 0.11586 0.69655 1.00000
  Ru2 Ru 0.75000 0.88414 0.30345 1.00000
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