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Ce4In3H2

Alexandria ALEX

Alex-ID: agm006354885 · Space group: C2/m (#12)

Basic Information

Formula
Ce4In3H2
Alex-ID
agm006354885
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
195.61
ų
Cell a
5.9242
Å
Cell b
5.9242
Å
Cell c
8.1258
Å
α angle
87.02
°
β angle
87.02
°
γ angle
43.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4In3H2
Ce
4.00 · 44.4%
In
3.00 · 33.3%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0357
eV/atom
Formation energy
-0.4045
eV/atom
Corrected total energy
-42.1640
eV
Raw total energy
-42.1640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
19.4326
Total magnetisation
3.4633
μB

Additional Information

Prototype ID

A2B3C4_1791_spg12

Decomposition

Ce2InH2 CeIn

Computed at

2024-02-23 22:56:37

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: agm006354885).

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 agm006354885
data_agm006354885
_cell_length_a     5.92422
_cell_length_b     5.92422
_cell_length_c     8.12584
_cell_angle_alpha  87.02435
_cell_angle_beta   87.02435
_cell_angle_gamma  43.38977
_cell_volume       195.60582
_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 0.72169 0.72169 0.38912 1.00000
  Ce2 Ce 0.27831 0.27831 0.61088 1.00000
  Ce3 Ce 0.87657 0.87657 0.92227 1.00000
  Ce4 Ce 0.12343 0.12343 0.07773 1.00000
  In1 In 0.58038 0.58038 0.76821 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  In3 In 0.41962 0.41962 0.23179 1.00000
  H1 H 0.70346 0.70346 0.10543 1.00000
  H2 H 0.29654 0.29654 0.89457 1.00000
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