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Nd2Zn2CdRh5

Alexandria ALEX

Alex-ID: agm005136489 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Nd2Zn2CdRh5
Alex-ID
agm005136489
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
358.32
ų
Cell a
3.7589
Å
Cell b
9.7636
Å
Cell c
9.7636
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Zn2CdRh5
Nd
4.00 · 20.0%
Zn
4.00 · 20.0%
Cd
2.00 · 10.0%
Rh
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0591
eV/atom
Formation energy
-0.4710
eV/atom
Corrected total energy
-108.9846
eV
Raw total energy
-108.9846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
9.5554
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

Nd3Zn2Rh7 Zn6CdRh5 NdCdRh Cd41Rh8

Computed at

2022-07-15 06:42:43.845266

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: agm005136489).

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 agm005136489
data_agm005136489
_cell_length_a     3.75890
_cell_length_b     9.76356
_cell_length_c     9.76356
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       358.32497
_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 0.67709 0.17709 1.00000
  Nd2 Nd 0.00000 0.32291 0.82291 1.00000
  Nd3 Nd 0.00000 0.17709 0.32291 1.00000
  Nd4 Nd 0.00000 0.82291 0.67709 1.00000
  Zn1 Zn 0.00000 0.12042 0.62042 1.00000
  Zn2 Zn 0.00000 0.87958 0.37958 1.00000
  Zn3 Zn 0.00000 0.62042 0.87958 1.00000
  Zn4 Zn 0.00000 0.37958 0.12042 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.50000 0.20932 0.06777 1.00000
  Rh2 Rh 0.50000 0.79068 0.93223 1.00000
  Rh3 Rh 0.50000 0.06777 0.79068 1.00000
  Rh4 Rh 0.50000 0.70932 0.43223 1.00000
  Rh5 Rh 0.50000 0.93223 0.20932 1.00000
  Rh6 Rh 0.50000 0.29068 0.56777 1.00000
  Rh7 Rh 0.50000 0.56777 0.70932 1.00000
  Rh8 Rh 0.50000 0.43223 0.29068 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.50000 0.00000 0.50000 1.00000
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