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Nd9Sm2Rh

Alexandria ALEX

Alex-ID: agm101786115 · Space group: Amm2 (#38)

Basic Information

Formula
Nd9Sm2Rh
Alex-ID
agm101786115
Elements
3
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
405.42
ų
Cell a
3.7760
Å
Cell b
10.6214
Å
Cell c
11.4189
Å
α angle
117.72
°
β angle
89.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd9Sm2Rh
Nd
9.00 · 75.0%
Sm
2.00 · 16.7%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0977
eV/atom
Formation energy
-0.0507
eV/atom
Corrected total energy
-60.3580
eV
Raw total energy
-60.3580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
16.4270
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_576_spg1

Decomposition

Sm5Rh2 Nd3Rh Nd

Computed at

2025-05-21 05:09:09

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: agm101786115).

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 agm101786115
data_agm101786115
_cell_length_a     3.77603
_cell_length_b     10.62143
_cell_length_c     11.41890
_cell_angle_alpha  117.71802
_cell_angle_beta   89.96223
_cell_angle_gamma  89.99749
_cell_volume       405.42223
_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 0.79192 0.87999 0.13097 1.00000
  Nd2 Nd 0.79165 0.49819 0.99640 1.00000
  Nd3 Nd 0.79013 0.53883 0.49453 1.00000
  Nd4 Nd 0.79190 0.25092 0.13091 1.00000
  Nd5 Nd 0.29216 0.18605 0.82330 1.00000
  Nd6 Nd 0.29120 0.18308 0.36609 1.00000
  Nd7 Nd 0.29223 0.63735 0.82335 1.00000
  Nd8 Nd 0.78992 0.95569 0.49449 1.00000
  Nd9 Nd 0.79344 0.89716 0.79422 1.00000
  Sm1 Sm 0.29075 0.63933 0.27877 1.00000
  Sm2 Sm 0.79232 0.32561 0.65119 1.00000
  Rh1 Rh 0.29238 0.00781 0.01578 1.00000
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