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Ce3InHC

Alexandria ALEX

Alex-ID: agm006803429 · Space group: P2_1/m (#11)

Basic Information

Formula
Ce3InHC
Alex-ID
agm006803429
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
257.44
ų
Cell a
3.6455
Å
Cell b
7.5597
Å
Cell c
9.9670
Å
α angle
69.59
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3InHC
Ce
6.00 · 50.0%
In
2.00 · 16.7%
H
2.00 · 16.7%
C
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0978
eV/atom
Formation energy
-0.2936
eV/atom
Corrected total energy
-69.5934
eV
Raw total energy
-69.5934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
24.2077
Total magnetisation
3.8489
μB

Additional Information

Prototype ID

ABCD3_1_spg11

Decomposition

Ce2InH2 CeHC Ce3InC

Computed at

2024-07-10 00:22:38.131475

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: agm006803429).

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 agm006803429
data_agm006803429
_cell_length_a     3.64550
_cell_length_b     7.55971
_cell_length_c     9.96699
_cell_angle_alpha  69.59219
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       257.43882
_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 0.25000 0.11640 0.60612 1.00000
  Ce2 Ce 0.75000 0.72734 0.85299 1.00000
  Ce3 Ce 0.75000 0.18447 0.86923 1.00000
  Ce4 Ce 0.75000 0.88360 0.39388 1.00000
  Ce5 Ce 0.25000 0.81553 0.13077 1.00000
  Ce6 Ce 0.25000 0.27266 0.14701 1.00000
  In1 In 0.75000 0.45298 0.36575 1.00000
  In2 In 0.25000 0.54702 0.63425 1.00000
  H1 H 0.25000 0.06629 0.38609 1.00000
  H2 H 0.75000 0.93371 0.61391 1.00000
  C1 C 0.25000 0.94671 0.86660 1.00000
  C2 C 0.75000 0.05329 0.13340 1.00000
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