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CeH4Rh

Alexandria ALEX

Alex-ID: agm002340451 · Space group: Cmcm (#63)

Basic Information

Formula
CeH4Rh
Alex-ID
agm002340451
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
116.82
ų
Cell a
3.8271
Å
Cell b
5.0065
Å
Cell c
6.3893
Å
α angle
90.00
°
β angle
107.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeH4Rh
H
8.00 · 66.7%
Rh
2.00 · 16.7%
Ce
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5557
eV/atom
Corrected total energy
-59.1571
eV
Raw total energy
-59.1571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
13.7154
Total magnetisation
1.4549
μB

Additional Information

Prototype ID

ABC4_9_spg63

Decomposition

CeH4Rh

Computed at

2019-02-26 23:56:58

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: agm002340451).

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 agm002340451
data_agm002340451
_cell_length_a     3.82708
_cell_length_b     5.00654
_cell_length_c     6.38926
_cell_angle_alpha  90.00015
_cell_angle_beta   107.39531
_cell_angle_gamma  90.00015
_cell_volume       116.82199
_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
  H1 H 0.30285 0.02984 0.60595 1.00000
  H2 H 0.69712 0.52983 0.39401 1.00000
  H3 H 0.30286 0.55314 0.60597 1.00000
  H4 H 0.69712 0.05315 0.39402 1.00000
  H5 H 0.09551 0.79150 0.19016 1.00000
  H6 H 0.90449 0.29151 0.80983 1.00000
  H7 H 0.50002 0.04151 0.00000 1.00000
  H8 H 0.50001 0.54150 0.99999 1.00000
  Rh1 Rh 0.39832 0.29151 0.79801 1.00000
  Rh2 Rh 0.60172 0.79150 0.20207 1.00000
  Ce1 Ce 0.13399 0.29151 0.26758 1.00000
  Ce2 Ce 0.86601 0.79150 0.73243 1.00000
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