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CaNd2(SmRh)2

Alexandria ALEX

Alex-ID: agm016405285 · Space group: C2/m (#12)

Basic Information

Formula
CaNd2(SmRh)2
Alex-ID
agm016405285
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
203.24
ų
Cell a
6.5095
Å
Cell b
6.5095
Å
Cell c
9.1779
Å
α angle
66.83
°
β angle
113.17
°
γ angle
144.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNd2(SmRh)2
Ca
1.00 · 14.3%
Nd
2.00 · 28.6%
Sm
2.00 · 28.6%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0296
eV/atom
Formation energy
-0.4575
eV/atom
Corrected total energy
-38.8995
eV
Raw total energy
-38.8995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0511
eV
DOS at Fermi level
6.8064
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

Sm7Rh3 Nd7Rh3 Sm5Rh3 Ca

Computed at

2025-04-17 15:20:08

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: agm016405285).

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 agm016405285
data_agm016405285
_cell_length_a     6.50946
_cell_length_b     6.50946
_cell_length_c     9.17788
_cell_angle_alpha  66.82871
_cell_angle_beta   113.17129
_cell_angle_gamma  144.99006
_cell_volume       203.24023
_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
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.33033 0.66967 0.69733 1.00000
  Nd2 Nd 0.66967 0.33033 0.30267 1.00000
  Sm1 Sm 0.11730 0.88270 0.92121 1.00000
  Sm2 Sm 0.88270 0.11730 0.07879 1.00000
  Rh1 Rh 0.69052 0.30948 0.75637 1.00000
  Rh2 Rh 0.30948 0.69052 0.24363 1.00000
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