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Ce2InH

Alexandria ALEX

Alex-ID: agm003620165 · Space group: C2/m (#12)

Basic Information

Formula
Ce2InH
Alex-ID
agm003620165
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
168.66
ų
Cell a
3.2083
Å
Cell b
7.2284
Å
Cell c
7.5237
Å
α angle
97.35
°
β angle
90.00
°
γ angle
102.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2InH
Ce
4.00 · 50.0%
In
2.00 · 25.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2096
eV/atom
Formation energy
-0.2094
eV/atom
Corrected total energy
-37.4291
eV
Raw total energy
-37.4291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
18.2143
Total magnetisation
3.1742
μB

Additional Information

Prototype ID

ABC2_2955_spg2

Decomposition

Ce2InH2 Ce2In

Computed at

2022-04-14 13:17:40.077778

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: agm003620165).

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 agm003620165
data_agm003620165
_cell_length_a     3.20833
_cell_length_b     7.22837
_cell_length_c     7.52371
_cell_angle_alpha  97.34606
_cell_angle_beta   90.00000
_cell_angle_gamma  102.82219
_cell_volume       168.66192
_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 0.78972 0.57944 0.37241 1.00000
  Ce2 Ce 0.21028 0.42056 0.62759 1.00000
  Ce3 Ce 0.97011 0.94022 0.71351 1.00000
  Ce4 Ce 0.02989 0.05978 0.28649 1.00000
  In1 In 0.35523 0.71046 0.01028 1.00000
  In2 In 0.64477 0.28954 0.98972 1.00000
  H1 H 0.42220 0.84441 0.46042 1.00000
  H2 H 0.57780 0.15559 0.53958 1.00000
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