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NbAlRhICl

Alexandria ALEX

Alex-ID: agm002128641 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
NbAlRhICl
Alex-ID
agm002128641
Elements
5
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
236.98
ų
Cell a
3.7378
Å
Cell b
3.4412
Å
Cell c
18.4291
Å
α angle
90.00
°
β angle
91.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbAlRhICl
I
2.00 · 20.0%
Nb
2.00 · 20.0%
Rh
2.00 · 20.0%
Al
2.00 · 20.0%
Cl
2.00 · 20.0%

Energy & Stability

Energy above hull
0.5514
eV/atom
Formation energy
-0.5161
eV/atom
Corrected total energy
-53.1021
eV
Raw total energy
-53.1021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1772
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE_3_spg8

Decomposition

Nb15Rh Nb3ICl6 Nb2Al Nb3I7 AlRh

Computed at

2021-09-23 18:38:08

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: agm002128641).

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 agm002128641
data_agm002128641
_cell_length_a     3.73775
_cell_length_b     3.44122
_cell_length_c     18.42906
_cell_angle_alpha  90.00000
_cell_angle_beta   91.31135
_cell_angle_gamma  90.00000
_cell_volume       236.98013
_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 0.59314 0.00000 0.98276 1.00000
  I2 I 0.59314 0.50000 0.48276 1.00000
  Nb1 Nb 0.03418 0.00000 0.38933 1.00000
  Nb2 Nb 0.03418 0.50000 0.88933 1.00000
  Rh1 Rh 0.56329 0.00000 0.29901 1.00000
  Rh2 Rh 0.56329 0.50000 0.79901 1.00000
  Al1 Al 0.05184 0.00000 0.76202 1.00000
  Al2 Al 0.05184 0.50000 0.26202 1.00000
  Cl1 Cl 0.12768 0.00000 0.64633 1.00000
  Cl2 Cl 0.12768 0.50000 0.14633 1.00000
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