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Nd2CuSi3Rh2

Alexandria ALEX

Alex-ID: agm005490245 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Nd2CuSi3Rh2
Alex-ID
agm005490245
Elements
4
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
148.88
ų
Cell a
8.8735
Å
Cell b
8.8735
Å
Cell c
4.1091
Å
α angle
90.00
°
β angle
90.00
°
γ angle
152.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2CuSi3Rh2
Nd
2.00 · 25.0%
Cu
1.00 · 12.5%
Si
3.00 · 37.5%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2068
eV/atom
Formation energy
-0.7059
eV/atom
Corrected total energy
-50.3237
eV
Raw total energy
-50.3237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3_16_spg38

Decomposition

Nd2CuSi3Rh2

Computed at

2023-03-19 04:14:16.329407

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: agm005490245).

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 agm005490245
data_agm005490245
_cell_length_a     8.87351
_cell_length_b     8.87351
_cell_length_c     4.10908
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  152.60218
_cell_volume       148.88479
_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 0.89583 0.10417 0.00000 1.00000
  Nd2 Nd 0.10705 0.89295 0.50000 1.00000
  Cu1 Cu 0.66712 0.33288 0.00000 1.00000
  Si1 Si 0.31949 0.68051 0.50000 1.00000
  Si2 Si 0.53493 0.46507 0.00000 1.00000
  Si3 Si 0.46376 0.53624 0.50000 1.00000
  Rh1 Rh 0.25580 0.74420 0.00000 1.00000
  Rh2 Rh 0.75604 0.24396 0.50000 1.00000
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