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Nb2ZnRh4

Alexandria ALEX

Alex-ID: agm003459557 · Space group: C2 (#5)

Basic Information

Formula
Nb2ZnRh4
Alex-ID
agm003459557
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
227.69
ų
Cell a
6.9512
Å
Cell b
7.0991
Å
Cell c
6.9564
Å
α angle
134.14
°
β angle
103.38
°
γ angle
93.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2ZnRh4
Nb
4.00 · 28.6%
Zn
2.00 · 14.3%
Rh
8.00 · 57.1%

Energy & Stability

Energy above hull
0.3140
eV/atom
Formation energy
-0.1972
eV/atom
Corrected total energy
-104.4081
eV
Raw total energy
-104.4081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0665
eV
DOS at Fermi level
10.2995
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1078_spg74

Decomposition

NbZnRh2 NbRh2

Computed at

2022-02-20 10:51:01.889105

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: agm003459557).

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 agm003459557
data_agm003459557
_cell_length_a     6.95115
_cell_length_b     7.09912
_cell_length_c     6.95641
_cell_angle_alpha  134.13942
_cell_angle_beta   103.38286
_cell_angle_gamma  93.25258
_cell_volume       227.68819
_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
  Nb1 Nb 0.57359 0.37325 0.69542 1.00000
  Nb2 Nb 0.62209 0.87172 0.24518 1.00000
  Nb3 Nb 0.67689 0.40925 0.22981 1.00000
  Nb4 Nb 0.07041 0.34133 0.76769 1.00000
  Zn1 Zn 0.13856 0.61712 0.53770 1.00000
  Zn2 Zn 0.17034 0.13290 0.02145 1.00000
  Rh1 Rh 0.92059 0.14374 0.26982 1.00000
  Rh2 Rh 0.37537 0.60681 0.27817 1.00000
  Rh3 Rh 0.86149 0.65652 0.75112 1.00000
  Rh4 Rh 0.78667 0.07087 0.75801 1.00000
  Rh5 Rh 0.25026 0.90022 0.17083 1.00000
  Rh6 Rh 0.34542 0.09564 0.70648 1.00000
  Rh7 Rh 0.52025 0.85087 0.85103 1.00000
  Rh8 Rh 0.93807 0.67974 0.21730 1.00000
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