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NdZn11Rh

Alexandria ALEX

Alex-ID: agm005702035 · Space group: C2/m (#12)

Basic Information

Formula
NdZn11Rh
Alex-ID
agm005702035
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
209.16
ų
Cell a
5.1018
Å
Cell b
6.8906
Å
Cell c
6.9011
Å
α angle
82.08
°
β angle
68.31
°
γ angle
68.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdZn11Rh
Nd
1.00 · 7.7%
Zn
11.00 · 84.6%
Rh
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0316
eV/atom
Formation energy
-0.2510
eV/atom
Corrected total energy
-29.4479
eV
Raw total energy
-29.4479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0336
eV
DOS at Fermi level
4.5351
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

Nd3Zn22 Zn3Rh Nd2Zn17

Computed at

2023-06-29 15:51:13.975661

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: agm005702035).

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 agm005702035
data_agm005702035
_cell_length_a     5.10180
_cell_length_b     6.89059
_cell_length_c     6.90115
_cell_angle_alpha  82.07665
_cell_angle_beta   68.30696
_cell_angle_gamma  68.10345
_cell_volume       209.16150
_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
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.28032 0.22108 0.22027 1.00000
  Zn2 Zn 0.71968 0.77892 0.77973 1.00000
  Zn3 Zn 0.49941 0.77892 0.22027 1.00000
  Zn4 Zn 0.50059 0.22108 0.77973 1.00000
  Zn5 Zn 0.36897 0.64166 0.65162 1.00000
  Zn6 Zn 0.63103 0.35834 0.34838 1.00000
  Zn7 Zn 0.97941 0.35834 0.65162 1.00000
  Zn8 Zn 0.02059 0.64166 0.34838 1.00000
  Zn9 Zn 0.00000 0.50000 0.00000 1.00000
  Zn10 Zn 0.50000 0.00000 0.50000 1.00000
  Zn11 Zn 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
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