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NbAlRhICl

Alexandria ALEX

Alex-ID: agm002129196 · Space group: Cm (#8)

Basic Information

Formula
NbAlRhICl
Alex-ID
agm002129196
Elements
5
Sites
5
Space group
Cm (#8)
Crystal system
monoclinic
Volume
133.07
ų
Cell a
3.5114
Å
Cell b
4.2337
Å
Cell c
10.0560
Å
α angle
79.09
°
β angle
90.01
°
γ angle
65.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbAlRhICl
I
1.00 · 20.0%
Nb
1.00 · 20.0%
Rh
1.00 · 20.0%
Al
1.00 · 20.0%
Cl
1.00 · 20.0%

Energy & Stability

Energy above hull
0.4573
eV/atom
Formation energy
-0.6102
eV/atom
Corrected total energy
-27.0218
eV
Raw total energy
-27.0218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1092
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE_7_spg8

Decomposition

Nb3ICl6 Nb15Rh Nb2Al Nb3I7 AlRh

Computed at

2021-09-23 15:58:38

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: agm002129196).

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 agm002129196
data_agm002129196
_cell_length_a     3.51138
_cell_length_b     4.23367
_cell_length_c     10.05597
_cell_angle_alpha  79.08694
_cell_angle_beta   90.01314
_cell_angle_gamma  65.52008
_cell_volume       133.07466
_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
  I1 I 0.34190 0.10163 0.18803 1.00000
  Nb1 Nb 0.85107 0.08349 0.40894 1.00000
  Rh1 Rh 0.17217 0.44271 0.51590 1.00000
  Al1 Al 0.51327 0.76034 0.63792 1.00000
  Cl1 Cl 0.54523 0.69253 0.85234 1.00000
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