Navigation

HEAS Data Platform · Materials Science Database

Ca(CeH3)2

Alexandria ALEX

Alex-ID: agm005765622 · Space group: Immm (#71)

Basic Information

Formula
Ca(CeH3)2
Alex-ID
agm005765622
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
119.49
ų
Cell a
3.8178
Å
Cell b
5.4082
Å
Cell c
6.6671
Å
α angle
113.93
°
β angle
106.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(CeH3)2
Ca
1.00 · 11.1%
Ce
2.00 · 22.2%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
-0.6106
eV/atom
Corrected total energy
-38.8032
eV
Raw total energy
-38.8032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
13.5361
Total magnetisation
2.0179
μB

Additional Information

Prototype ID

AB2C6_663_spg12

Decomposition

CeH2 CaH2

Computed at

2023-07-07 08:21:53.387573

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: agm005765622).

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 agm005765622
data_agm005765622
_cell_length_a     3.81785
_cell_length_b     5.40818
_cell_length_c     6.66714
_cell_angle_alpha  113.92780
_cell_angle_beta   106.64633
_cell_angle_gamma  89.99999
_cell_volume       119.49057
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.33428 0.33432 0.66864 1.00000
  Ce2 Ce 0.66572 0.66568 0.33136 1.00000
  H1 H 0.83134 0.08093 0.66271 1.00000
  H2 H 0.16866 0.41822 0.33729 1.00000
  H3 H 0.16866 0.91907 0.33729 1.00000
  H4 H 0.50000 0.25572 1.00000 1.00000
  H5 H 0.83134 0.58178 0.66271 1.00000
  H6 H 0.50000 0.74428 0.00000 1.00000
Get direct link