Ce5(Hg2Rh)2

Alexandria ALEX

Alex-ID: agm011809153 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Ce5(Hg2Rh)2

Alex-ID

agm011809153

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

540.69

Å³

Cell a

3.6900

Cell b

7.9480

Cell c

18.4360

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ce5(Hg2Rh)2

10.00 · 45.5%

8.00 · 36.4%

4.00 · 18.2%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.4926

eV/atom

Corrected total energy

-102.4699

Raw total energy

-102.4699

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0009

DOS at Fermi level

53.7554

Total magnetisation

7.8016

μB

Additional Information

Prototype ID

A2B4C5_1_spg55

Decomposition

Ce5(Hg2Rh)2

Computed at

2025-02-15 14:07:15.127290

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: agm011809153).

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 agm011809153
data_agm011809153
_cell_length_a     3.69000
_cell_length_b     7.94800
_cell_length_c     18.43597
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       540.69316
_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 0.00000 0.50000 0.50000 1.00000
  Ce3 Ce 0.00000 0.73706 0.22032 1.00000
  Ce4 Ce 0.00000 0.26294 0.77968 1.00000
  Ce5 Ce 0.00000 0.23706 0.27968 1.00000
  Ce6 Ce 0.00000 0.76294 0.72032 1.00000
  Ce7 Ce 0.00000 0.85915 0.41735 1.00000
  Ce8 Ce 0.00000 0.14085 0.58265 1.00000
  Ce9 Ce 0.00000 0.35915 0.08265 1.00000
  Ce10 Ce 0.00000 0.64085 0.91735 1.00000
  Hg1 Hg 0.50000 0.80194 0.56821 1.00000
  Hg2 Hg 0.50000 0.19806 0.43179 1.00000
  Hg3 Hg 0.50000 0.30194 0.93179 1.00000
  Hg4 Hg 0.50000 0.69806 0.06821 1.00000
  Hg5 Hg 0.50000 0.94546 0.84932 1.00000
  Hg6 Hg 0.50000 0.05454 0.15068 1.00000
  Hg7 Hg 0.50000 0.44546 0.65068 1.00000
  Hg8 Hg 0.50000 0.55454 0.34932 1.00000
  Rh1 Rh 0.50000 0.95555 0.30559 1.00000
  Rh2 Rh 0.50000 0.04445 0.69441 1.00000
  Rh3 Rh 0.50000 0.45555 0.19441 1.00000
  Rh4 Rh 0.50000 0.54445 0.80559 1.00000

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