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Ce5(H6Rh)2

Alexandria ALEX

Alex-ID: agm006366556 · Space group: C2/m (#12)

Basic Information

Formula
Ce5(H6Rh)2
Alex-ID
agm006366556
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
230.59
ų
Cell a
6.3047
Å
Cell b
6.3047
Å
Cell c
7.2797
Å
α angle
76.08
°
β angle
76.08
°
γ angle
55.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5(H6Rh)2
Ce
5.00 · 26.3%
H
12.00 · 63.2%
Rh
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1647
eV/atom
Formation energy
-0.4657
eV/atom
Corrected total energy
-92.0971
eV
Raw total energy
-92.0971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
27.3363
Total magnetisation
5.1611
μB

Additional Information

Prototype ID

A2B5C12_27_spg12

Decomposition

CeRh2 CeH3

Computed at

2024-02-23 15:08:05

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: agm006366556).

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 agm006366556
data_agm006366556
_cell_length_a     6.30467
_cell_length_b     6.30467
_cell_length_c     7.27974
_cell_angle_alpha  76.07594
_cell_angle_beta   76.07594
_cell_angle_gamma  55.91494
_cell_volume       230.58623
_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 0.36231 0.36231 0.85930 1.00000
  Ce2 Ce 0.27909 0.27909 0.34580 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Ce4 Ce 0.72091 0.72091 0.65420 1.00000
  Ce5 Ce 0.63769 0.63769 0.14070 1.00000
  H1 H 0.03478 0.03478 0.33445 1.00000
  H2 H 0.53784 0.14842 0.57764 1.00000
  H3 H 0.14842 0.53784 0.57764 1.00000
  H4 H 0.59750 0.03412 0.10518 1.00000
  H5 H 0.03412 0.59750 0.10518 1.00000
  H6 H 0.55654 0.55654 0.88999 1.00000
  H7 H 0.44346 0.44346 0.11001 1.00000
  H8 H 0.40250 0.96588 0.89482 1.00000
  H9 H 0.96588 0.40250 0.89482 1.00000
  H10 H 0.46216 0.85158 0.42236 1.00000
  H11 H 0.85158 0.46216 0.42236 1.00000
  H12 H 0.96522 0.96522 0.66555 1.00000
  Rh1 Rh 0.24845 0.75155 0.50000 1.00000
  Rh2 Rh 0.75155 0.24845 0.50000 1.00000
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