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Ce3(H3Rh)2

Alexandria ALEX

Alex-ID: agm006366451 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce3(H3Rh)2
Alex-ID
agm006366451
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
136.24
ų
Cell a
10.8769
Å
Cell b
10.8769
Å
Cell c
10.8769
Å
α angle
161.01
°
β angle
161.01
°
γ angle
26.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(H3Rh)2
Ce
3.00 · 27.3%
H
6.00 · 54.5%
Rh
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1224
eV/atom
Formation energy
-0.5199
eV/atom
Corrected total energy
-57.6623
eV
Raw total energy
-57.6623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.7245
Total magnetisation
3.1886
μB

Additional Information

Prototype ID

A2B3C6_7_spg139

Decomposition

CeH3 CeRh2

Computed at

2024-02-26 16:11:48

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: agm006366451).

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 agm006366451
data_agm006366451
_cell_length_a     10.87695
_cell_length_b     10.87695
_cell_length_c     10.87695
_cell_angle_alpha  161.00781
_cell_angle_beta   161.00781
_cell_angle_gamma  26.98493
_cell_volume       136.23562
_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 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.81784 0.81784 0.00000 1.00000
  Ce3 Ce 0.18216 0.18216 0.00000 1.00000
  H1 H 0.58880 0.08880 0.50000 1.00000
  H2 H 0.08880 0.58880 0.50000 1.00000
  H3 H 0.41120 0.91120 0.50000 1.00000
  H4 H 0.91120 0.41120 0.50000 1.00000
  H5 H 0.70577 0.70577 0.00000 1.00000
  H6 H 0.29423 0.29423 0.00000 1.00000
  Rh1 Rh 0.41449 0.41449 0.00000 1.00000
  Rh2 Rh 0.58551 0.58551 0.00000 1.00000
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