Navigation

HEAS Data Platform · Materials Science Database

Ce4InH2

Alexandria ALEX

Alex-ID: agm006529936 · Space group: Cmcm (#63)

Basic Information

Formula
Ce4InH2
Alex-ID
agm006529936
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
302.92
ų
Cell a
6.6475
Å
Cell b
6.6475
Å
Cell c
12.0077
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4InH2
Ce
8.00 · 57.1%
In
2.00 · 14.3%
H
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0956
eV/atom
Formation energy
-0.2765
eV/atom
Corrected total energy
-69.8405
eV
Raw total energy
-69.8405
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
33.9432
Total magnetisation
4.5629
μB

Additional Information

Prototype ID

AB2C4_960_spg63

Decomposition

Ce2In Ce CeH2

Computed at

2024-02-27 02:10:12

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: agm006529936).

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 agm006529936
data_agm006529936
_cell_length_a     6.64752
_cell_length_b     6.64752
_cell_length_c     12.00770
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.18849
_cell_volume       302.91649
_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 0.71418 0.28582 0.56778 1.00000
  Ce2 Ce 0.71418 0.28582 0.93222 1.00000
  Ce3 Ce 0.28582 0.71418 0.43222 1.00000
  Ce4 Ce 0.28582 0.71418 0.06778 1.00000
  Ce5 Ce 0.61333 0.38667 0.25000 1.00000
  Ce6 Ce 0.38667 0.61333 0.75000 1.00000
  Ce7 Ce 0.00000 0.00000 0.50000 1.00000
  Ce8 Ce 0.00000 0.00000 0.00000 1.00000
  In1 In 0.89718 0.10282 0.25000 1.00000
  In2 In 0.10282 0.89718 0.75000 1.00000
  H1 H 0.41990 0.58010 0.94149 1.00000
  H2 H 0.58010 0.41990 0.44149 1.00000
  H3 H 0.41990 0.58010 0.55851 1.00000
  H4 H 0.58010 0.41990 0.05851 1.00000
Get direct link