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Ba2Ce(ZnH4)3

Alexandria ALEX

Alex-ID: agm095963904 · Space group: P1 (#1)

Basic Information

Formula
Ba2Ce(ZnH4)3
Alex-ID
agm095963904
Elements
4
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
217.76
ų
Cell a
6.8711
Å
Cell b
7.0427
Å
Cell c
6.7187
Å
α angle
54.54
°
β angle
58.81
°
γ angle
60.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ce(ZnH4)3
Ba
2.00 · 11.1%
Ce
1.00 · 5.6%
Zn
3.00 · 16.7%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1787
eV/atom
Formation energy
-0.2517
eV/atom
Corrected total energy
-57.0224
eV
Raw total energy
-57.0224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
8.3457
Total magnetisation
1.6609
μB

Additional Information

Prototype ID

AB2C3D12_98_spg166

Decomposition

BaZnH4 CeH3 Zn ZnH2

Computed at

2025-05-27 14:29:20

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: agm095963904).

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 agm095963904
data_agm095963904
_cell_length_a     6.87113
_cell_length_b     7.04273
_cell_length_c     6.71866
_cell_angle_alpha  54.53854
_cell_angle_beta   58.80576
_cell_angle_gamma  60.50004
_cell_volume       217.76420
_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
  Ba1 Ba 0.36357 0.45565 0.82817 1.00000
  Ba2 Ba 0.63206 0.56684 0.16300 1.00000
  Ce1 Ce 0.98098 0.99640 0.04423 1.00000
  Zn1 Zn 0.99839 0.48874 0.50748 1.00000
  Zn2 Zn 0.47883 0.01182 0.50557 1.00000
  Zn3 Zn 0.00717 0.00614 0.50357 1.00000
  H1 H 0.86091 0.42220 0.82646 1.00000
  H2 H 0.13865 0.57125 0.18424 1.00000
  H3 H 0.39989 0.80860 0.84191 1.00000
  H4 H 0.57730 0.20349 0.15816 1.00000
  H5 H 0.95280 0.80345 0.84622 1.00000
  H6 H 0.05814 0.21215 0.15040 1.00000
  H7 H 0.27131 0.25106 0.60997 1.00000
  H8 H 0.73604 0.73837 0.39964 1.00000
  H9 H 0.30843 0.92016 0.46524 1.00000
  H10 H 0.74543 0.04932 0.45888 1.00000
  H11 H 0.87085 0.24905 0.60121 1.00000
  H12 H 0.11925 0.74530 0.40565 1.00000
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