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Ce3In2H

Alexandria ALEX

Alex-ID: agm006392807 · Space group: C2/c (#15)

Basic Information

Formula
Ce3In2H
Alex-ID
agm006392807
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
286.45
ų
Cell a
8.1710
Å
Cell b
8.1710
Å
Cell c
6.1196
Å
α angle
80.05
°
β angle
80.05
°
γ angle
45.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3In2H
Ce
6.00 · 50.0%
In
4.00 · 33.3%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1361
eV/atom
Formation energy
-0.2595
eV/atom
Corrected total energy
-56.2750
eV
Raw total energy
-56.2750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
29.4640
Total magnetisation
5.2411
μB

Additional Information

Prototype ID

AB2C3_7_spg15

Decomposition

Ce2InH2 Ce2In CeIn

Computed at

2024-03-01 14:44:48.110211

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: agm006392807).

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 agm006392807
data_agm006392807
_cell_length_a     8.17100
_cell_length_b     8.17100
_cell_length_c     6.11958
_cell_angle_alpha  80.04751
_cell_angle_beta   80.04751
_cell_angle_gamma  45.53953
_cell_volume       286.44559
_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 0.41083 0.58917 0.25000 1.00000
  Ce2 Ce 0.58917 0.41083 0.75000 1.00000
  Ce3 Ce 0.00700 0.23138 0.43335 1.00000
  Ce4 Ce 0.76862 0.99300 0.06665 1.00000
  Ce5 Ce 0.23138 0.00700 0.93335 1.00000
  Ce6 Ce 0.99300 0.76862 0.56665 1.00000
  In1 In 0.79541 0.57701 0.92046 1.00000
  In2 In 0.57701 0.79541 0.42046 1.00000
  In3 In 0.42299 0.20459 0.57954 1.00000
  In4 In 0.20459 0.42299 0.07954 1.00000
  H1 H 0.96510 0.03490 0.75000 1.00000
  H2 H 0.03490 0.96510 0.25000 1.00000
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