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CeGa2H7

Alexandria ALEX

Alex-ID: agm006201183 · Space group: Cm (#8)

Basic Information

Formula
CeGa2H7
Alex-ID
agm006201183
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
103.86
ų
Cell a
6.3600
Å
Cell b
6.3646
Å
Cell c
6.2374
Å
α angle
139.85
°
β angle
40.12
°
γ angle
121.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeGa2H7
H
7.00 · 70.0%
Ga
2.00 · 20.0%
Ce
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0939
eV/atom
Formation energy
-0.1602
eV/atom
Corrected total energy
-36.2724
eV
Raw total energy
-36.2724
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
6.4844
Total magnetisation
0.9607
μB

Additional Information

Prototype ID

AB2C7_605_spg12

Decomposition

GaH6 CeH3 Ga

Computed at

2024-01-01 07:43:09

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: agm006201183).

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 agm006201183
data_agm006201183
_cell_length_a     6.36001
_cell_length_b     6.36458
_cell_length_c     6.23737
_cell_angle_alpha  139.85272
_cell_angle_beta   40.11803
_cell_angle_gamma  121.75710
_cell_volume       103.85999
_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
  H1 H 0.00254 0.92987 0.33161 1.00000
  H2 H 0.92500 0.78113 0.62756 1.00000
  H3 H 0.55077 0.40165 0.62390 1.00000
  H4 H 0.14790 0.18940 0.04350 1.00000
  H5 H 0.56418 0.75652 0.55616 1.00000
  H6 H 0.40329 0.31968 0.32456 1.00000
  H7 H 0.79077 0.54087 0.91441 1.00000
  Ga1 Ga 0.28097 0.04675 0.04903 1.00000
  Ga2 Ga 0.57744 0.75104 0.04210 1.00000
  Ce1 Ce 0.98954 0.34048 0.95534 1.00000
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