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Ce2NiB2Rh5

Alexandria ALEX

Alex-ID: agm005137802 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ce2NiB2Rh5
Alex-ID
agm005137802
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
292.45
ų
Cell a
3.3189
Å
Cell b
9.3869
Å
Cell c
9.3869
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2NiB2Rh5
Ce
4.00 · 20.0%
Ni
2.00 · 10.0%
B
4.00 · 20.0%
Rh
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1620
eV/atom
Formation energy
-0.5622
eV/atom
Corrected total energy
-146.7710
eV
Raw total energy
-146.7710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
21.3406
Total magnetisation
0.5597
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

CeNiB4 CeBRh3 Ce(Ni2B)6 Ce2Ni2BRh4

Computed at

2022-07-14 14:10:49.789377

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: agm005137802).

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 agm005137802
data_agm005137802
_cell_length_a     3.31893
_cell_length_b     9.38694
_cell_length_c     9.38694
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       292.44613
_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 0.67853 0.17853 1.00000
  Ce2 Ce 0.00000 0.32147 0.82147 1.00000
  Ce3 Ce 0.00000 0.17853 0.32147 1.00000
  Ce4 Ce 0.00000 0.82147 0.67853 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  B1 B 0.00000 0.12137 0.62137 1.00000
  B2 B 0.00000 0.87863 0.37863 1.00000
  B3 B 0.00000 0.62137 0.87863 1.00000
  B4 B 0.00000 0.37863 0.12137 1.00000
  Rh1 Rh 0.50000 0.21888 0.07078 1.00000
  Rh2 Rh 0.50000 0.78112 0.92922 1.00000
  Rh3 Rh 0.50000 0.07078 0.78112 1.00000
  Rh4 Rh 0.50000 0.71888 0.42922 1.00000
  Rh5 Rh 0.50000 0.92922 0.21888 1.00000
  Rh6 Rh 0.50000 0.28112 0.57078 1.00000
  Rh7 Rh 0.50000 0.57078 0.71888 1.00000
  Rh8 Rh 0.50000 0.42922 0.28112 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.50000 0.00000 0.50000 1.00000
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