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Nd12SmRh7

Alexandria ALEX

Alex-ID: agm003703530 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Nd12SmRh7
Alex-ID
agm003703530
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
611.58
ų
Cell a
9.0317
Å
Cell b
9.0317
Å
Cell c
9.0317
Å
α angle
107.12
°
β angle
107.12
°
γ angle
107.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd12SmRh7
Nd
12.00 · 60.0%
Sm
1.00 · 5.0%
Rh
7.00 · 35.0%

Energy & Stability

Energy above hull
0.1047
eV/atom
Formation energy
-0.4627
eV/atom
Corrected total energy
-122.7054
eV
Raw total energy
-122.7054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.6821
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_30_spg148

Decomposition

Nd5Rh3 Nd7Rh3 Sm5Rh3

Computed at

2022-04-13 21:31:29.628089

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: agm003703530).

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 agm003703530
data_agm003703530
_cell_length_a     9.03170
_cell_length_b     9.03170
_cell_length_c     9.03170
_cell_angle_alpha  107.11748
_cell_angle_beta   107.11748
_cell_angle_gamma  107.11748
_cell_volume       611.57991
_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 0.92444 0.30771 0.77595 1.00000
  Nd2 Nd 0.69229 0.22405 0.07556 1.00000
  Nd3 Nd 0.46047 0.15695 0.38047 1.00000
  Nd4 Nd 0.84305 0.61953 0.53953 1.00000
  Nd5 Nd 0.22405 0.07556 0.69229 1.00000
  Nd6 Nd 0.61953 0.53953 0.84305 1.00000
  Nd7 Nd 0.38047 0.46047 0.15695 1.00000
  Nd8 Nd 0.77595 0.92444 0.30771 1.00000
  Nd9 Nd 0.15695 0.38047 0.46047 1.00000
  Nd10 Nd 0.53953 0.84305 0.61953 1.00000
  Nd11 Nd 0.30771 0.77595 0.92444 1.00000
  Nd12 Nd 0.07556 0.69229 0.22405 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.96346 0.64555 0.87868 1.00000
  Rh2 Rh 0.35445 0.12132 0.03654 1.00000
  Rh3 Rh 0.12132 0.03654 0.35445 1.00000
  Rh4 Rh 0.50000 0.50000 0.50000 1.00000
  Rh5 Rh 0.87868 0.96346 0.64555 1.00000
  Rh6 Rh 0.64555 0.87868 0.96346 1.00000
  Rh7 Rh 0.03654 0.35445 0.12132 1.00000
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