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Ce6ZrGa2H

Alexandria ALEX

Alex-ID: agm007201627 · Space group: R-3m (#166)

Basic Information

Formula
Ce6ZrGa2H
Alex-ID
agm007201627
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
243.14
ų
Cell a
7.0274
Å
Cell b
7.0274
Å
Cell c
7.0274
Å
α angle
59.59
°
β angle
59.59
°
γ angle
59.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6ZrGa2H
Ce
6.00 · 60.0%
Zr
1.00 · 10.0%
Ga
2.00 · 20.0%
H
1.00 · 10.0%

Energy & Stability

Energy above hull
0.4561
eV/atom
Formation energy
0.1141
eV/atom
Corrected total energy
-52.3092
eV
Raw total energy
-52.3092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.1636
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D6_224_spg148

Decomposition

Ce2Ga CeH2 Zr2GaH Ce

Computed at

2024-07-09 23:32:50.734121

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: agm007201627).

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 agm007201627
data_agm007201627
_cell_length_a     7.02744
_cell_length_b     7.02744
_cell_length_c     7.02744
_cell_angle_alpha  59.59406
_cell_angle_beta   59.59406
_cell_angle_gamma  59.59407
_cell_volume       243.13674
_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 0.78053 0.22901 0.22901 1.00000
  Ce2 Ce 0.22901 0.22901 0.78053 1.00000
  Ce3 Ce 0.22901 0.78053 0.22901 1.00000
  Ce4 Ce 0.77099 0.21947 0.77099 1.00000
  Ce5 Ce 0.77099 0.77099 0.21947 1.00000
  Ce6 Ce 0.21947 0.77099 0.77099 1.00000
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.74903 0.74903 0.74903 1.00000
  Ga2 Ga 0.25097 0.25097 0.25097 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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