Ce2(H2Rh)3

Alexandria ALEX

Alex-ID: agm006356940 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Ce2(H2Rh)3

Alex-ID

agm006356940

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

254.88

Å³

Cell a

5.0509

Cell b

5.0509

Cell c

10.0933

α angle

88.22

β angle

88.22

γ angle

82.18

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ce2(H2Rh)3

4.00 · 18.2%

12.00 · 54.5%

6.00 · 27.3%

Energy & Stability

Energy above hull

0.1673

eV/atom

Formation energy

-0.4071

eV/atom

Corrected total energy

-115.6773

Raw total energy

-115.6773

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0038

DOS at Fermi level

19.1218

Total magnetisation

2.2326

μB

Additional Information

Prototype ID

A2B3C6_301_spg15

Decomposition

CeH3Rh Ce3H2Rh9 CeH4Rh

Computed at

2024-02-26 13:45:56

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: agm006356940).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006356940
data_agm006356940
_cell_length_a     5.05088
_cell_length_b     5.05088
_cell_length_c     10.09327
_cell_angle_alpha  88.21811
_cell_angle_beta   88.21811
_cell_angle_gamma  82.18212
_cell_volume       254.88266
_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 0.77284 0.21558 0.58009 1.00000
  Ce2 Ce 0.21558 0.77284 0.08009 1.00000
  Ce3 Ce 0.22716 0.78442 0.41991 1.00000
  Ce4 Ce 0.78442 0.22716 0.91991 1.00000
  H1 H 0.90374 0.70674 0.58740 1.00000
  H2 H 0.47276 0.59610 0.58569 1.00000
  H3 H 0.27873 0.12607 0.57828 1.00000
  H4 H 0.70674 0.90374 0.08740 1.00000
  H5 H 0.12607 0.27873 0.07828 1.00000
  H6 H 0.59610 0.47276 0.08569 1.00000
  H7 H 0.09626 0.29326 0.41260 1.00000
  H8 H 0.52724 0.40390 0.41431 1.00000
  H9 H 0.72127 0.87393 0.42172 1.00000
  H10 H 0.29326 0.09626 0.91260 1.00000
  H11 H 0.87393 0.72127 0.92172 1.00000
  H12 H 0.40390 0.52724 0.91431 1.00000
  Rh1 Rh 0.91104 0.72527 0.75402 1.00000
  Rh2 Rh 0.43651 0.56349 0.75000 1.00000
  Rh3 Rh 0.27473 0.08896 0.74598 1.00000
  Rh4 Rh 0.72527 0.91104 0.25402 1.00000
  Rh5 Rh 0.08896 0.27473 0.24598 1.00000
  Rh6 Rh 0.56349 0.43651 0.25000 1.00000

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