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Ce2Zr2H5

Alexandria ALEX

Alex-ID: agm006448922 · Space group: Ima2 (#46)

Basic Information

Formula
Ce2Zr2H5
Alex-ID
agm006448922
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
242.11
ų
Cell a
8.7303
Å
Cell b
8.7303
Å
Cell c
8.7303
Å
α angle
144.47
°
β angle
140.94
°
γ angle
53.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Zr2H5
Ce
4.00 · 22.2%
Zr
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1766
eV/atom
Formation energy
-0.3597
eV/atom
Corrected total energy
-96.8006
eV
Raw total energy
-96.8006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
22.1641
Total magnetisation
1.2034
μB

Additional Information

Prototype ID

A2B2C5_198_spg46

Decomposition

ZrH2 Ce CeH2

Computed at

2024-02-28 06:50:20.428723

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: agm006448922).

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 agm006448922
data_agm006448922
_cell_length_a     8.73031
_cell_length_b     8.73031
_cell_length_c     8.73031
_cell_angle_alpha  144.47007
_cell_angle_beta   140.93591
_cell_angle_gamma  53.82500
_cell_volume       242.10755
_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 0.14581 0.66525 0.55097 1.00000
  Ce2 Ce 0.85419 0.40516 0.51944 1.00000
  Ce3 Ce 0.61428 0.16525 0.51944 1.00000
  Ce4 Ce 0.38572 0.90516 0.55097 1.00000
  Zr1 Zr 0.00000 0.02074 0.02074 1.00000
  Zr2 Zr 0.50000 0.52074 0.02074 1.00000
  Zr3 Zr 0.17861 0.27434 0.95295 1.00000
  Zr4 Zr 0.82139 0.77434 0.09573 1.00000
  H1 H 0.69998 0.73369 0.52114 1.00000
  H2 H 0.30002 0.82116 0.03371 1.00000
  H3 H 0.71255 0.23369 0.03371 1.00000
  H4 H 0.28745 0.32116 0.52114 1.00000
  H5 H 0.98970 0.06605 0.81490 1.00000
  H6 H 0.01030 0.82520 0.07635 1.00000
  H7 H 0.75115 0.56605 0.07635 1.00000
  H8 H 0.24885 0.32520 0.81490 1.00000
  H9 H 0.49571 0.52441 0.52011 1.00000
  H10 H 0.50429 0.02441 0.02870 1.00000
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