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NiRhI

Alexandria ALEX

Alex-ID: agm002113809 · Space group: Cm (#8)

Basic Information

Formula
NiRhI
Alex-ID
agm002113809
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
258.33
ų
Cell a
8.7275
Å
Cell b
3.8558
Å
Cell c
7.7142
Å
α angle
90.00
°
β angle
95.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiRhI
Ni
4.00 · 33.3%
Rh
4.00 · 33.3%
I
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3248
eV/atom
Formation energy
0.2063
eV/atom
Corrected total energy
-56.2662
eV
Raw total energy
-56.2662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
12.5596
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC_2800_spg156

Decomposition

RhI3 Ni Rh

Computed at

2021-11-11 19:08:00.722155

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: agm002113809).

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 agm002113809
data_agm002113809
_cell_length_a     8.72754
_cell_length_b     3.85580
_cell_length_c     7.71416
_cell_angle_alpha  90.00000
_cell_angle_beta   95.64717
_cell_angle_gamma  90.00000
_cell_volume       258.33463
_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
  Ni1 Ni 0.93744 0.00000 0.45115 1.00000
  Ni2 Ni 0.93744 0.50000 0.95115 1.00000
  Ni3 Ni 0.73225 0.00000 0.04503 1.00000
  Ni4 Ni 0.73225 0.50000 0.54503 1.00000
  Rh1 Rh 0.81705 0.00000 0.74315 1.00000
  Rh2 Rh 0.81705 0.50000 0.24315 1.00000
  Rh3 Rh 0.63991 0.00000 0.34141 1.00000
  Rh4 Rh 0.63991 0.50000 0.84141 1.00000
  I1 I 0.05085 0.00000 0.15693 1.00000
  I2 I 0.05085 0.50000 0.65693 1.00000
  I3 I 0.43630 0.00000 0.86931 1.00000
  I4 I 0.43630 0.50000 0.36931 1.00000
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