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Ce2AlB2Ru3Rh2

Alexandria ALEX

Alex-ID: agm010746148 · Space group: Pbam (#55)

Basic Information

Formula
Ce2AlB2Ru3Rh2
Alex-ID
agm010746148
Elements
5
Sites
20
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
292.76
ų
Cell a
3.1566
Å
Cell b
9.7247
Å
Cell c
9.5370
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2AlB2Ru3Rh2
Ce
4.00 · 20.0%
Al
2.00 · 10.0%
B
4.00 · 20.0%
Ru
6.00 · 30.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-0.6709
eV/atom
Corrected total energy
-156.4150
eV
Raw total energy
-156.4150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0271
eV
DOS at Fermi level
11.4768
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2E3_0_spg55

Decomposition

Ce(BRu)4 Al6RuRh5 CeB2Ru3 Ce3B2Rh9 CeRh

Computed at

2024-07-20 05:40:17.180118

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: agm010746148).

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 agm010746148
data_agm010746148
_cell_length_a     3.15662
_cell_length_b     9.72468
_cell_length_c     9.53700
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       292.75848
_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 0.50000 0.32362 0.82428 1.00000
  Ce2 Ce 0.50000 0.67638 0.17572 1.00000
  Ce3 Ce 0.50000 0.82362 0.67572 1.00000
  Ce4 Ce 0.50000 0.17638 0.32428 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.50000 0.00000 0.00000 1.00000
  B1 B 0.50000 0.87671 0.37954 1.00000
  B2 B 0.50000 0.12329 0.62046 1.00000
  B3 B 0.50000 0.37671 0.12046 1.00000
  B4 B 0.50000 0.62329 0.87954 1.00000
  Ru1 Ru 0.00000 0.72075 0.42829 1.00000
  Ru2 Ru 0.00000 0.27925 0.57171 1.00000
  Ru3 Ru 0.00000 0.77925 0.92829 1.00000
  Ru4 Ru 0.00000 0.22075 0.07171 1.00000
  Ru5 Ru 0.00000 0.50000 0.00000 1.00000
  Ru6 Ru 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.00000 0.43037 0.28255 1.00000
  Rh2 Rh 0.00000 0.56963 0.71745 1.00000
  Rh3 Rh 0.00000 0.93037 0.21745 1.00000
  Rh4 Rh 0.00000 0.06963 0.78255 1.00000
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