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Nd2Sm5Rh2Au

Alexandria ALEX

Alex-ID: agm033230291 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Nd2Sm5Rh2Au
Alex-ID
agm033230291
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
555.56
ų
Cell a
12.0664
Å
Cell b
12.0664
Å
Cell c
3.8157
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sm5Rh2Au
Nd
4.00 · 20.0%
Sm
10.00 · 50.0%
Rh
4.00 · 20.0%
Au
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-0.5238
eV/atom
Corrected total energy
-112.7612
eV
Raw total energy
-112.7612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.1232
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

Sm5Rh2 Nd2Au

Computed at

2025-02-06 10:54:09

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: agm033230291).

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 agm033230291
data_agm033230291
_cell_length_a     12.06642
_cell_length_b     12.06642
_cell_length_c     3.81569
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       555.55933
_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 0.18207 0.68207 0.00000 1.00000
  Nd2 Nd 0.81793 0.31793 0.00000 1.00000
  Nd3 Nd 0.31793 0.18207 0.00000 1.00000
  Nd4 Nd 0.68207 0.81793 0.00000 1.00000
  Sm1 Sm 0.05921 0.20387 0.50000 1.00000
  Sm2 Sm 0.94079 0.79613 0.50000 1.00000
  Sm3 Sm 0.79613 0.05921 0.50000 1.00000
  Sm4 Sm 0.44079 0.70387 0.50000 1.00000
  Sm5 Sm 0.20387 0.94079 0.50000 1.00000
  Sm6 Sm 0.55921 0.29613 0.50000 1.00000
  Sm7 Sm 0.70387 0.55921 0.50000 1.00000
  Sm8 Sm 0.29613 0.44079 0.50000 1.00000
  Sm9 Sm 0.00000 0.50000 0.50000 1.00000
  Sm10 Sm 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.63245 0.13245 0.00000 1.00000
  Rh2 Rh 0.36755 0.86755 0.00000 1.00000
  Rh3 Rh 0.86755 0.63245 0.00000 1.00000
  Rh4 Rh 0.13245 0.36755 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.50000 0.50000 0.00000 1.00000
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