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Nd(Sm2Ho)3

Alexandria ALEX

Alex-ID: agm005969764 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Nd(Sm2Ho)3
Alex-ID
agm005969764
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
669.67
ų
Cell a
6.4515
Å
Cell b
11.7072
Å
Cell c
11.7072
Å
α angle
130.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(Sm2Ho)3
Nd
2.00 · 10.0%
Sm
12.00 · 60.0%
Ho
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1324
eV/atom
Formation energy
0.1298
eV/atom
Corrected total energy
-91.1020
eV
Raw total energy
-91.1020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0255
eV
DOS at Fermi level
30.0111
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C6_276_spg36

Decomposition

NdSm5 NdSm3Ho4 Sm

Computed at

2023-09-18 15:17:44

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: agm005969764).

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 agm005969764
data_agm005969764
_cell_length_a     6.45152
_cell_length_b     11.70718
_cell_length_c     11.70718
_cell_angle_alpha  130.76950
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       669.66700
_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 0.00775 0.15839 0.84161 1.00000
  Nd2 Nd 0.50775 0.84161 0.15839 1.00000
  Sm1 Sm 0.07635 0.73800 0.62015 1.00000
  Sm2 Sm 0.57635 0.62015 0.73800 1.00000
  Sm3 Sm 0.32930 0.45615 0.89294 1.00000
  Sm4 Sm 0.82930 0.89294 0.45615 1.00000
  Sm5 Sm 0.29986 0.98534 0.01466 1.00000
  Sm6 Sm 0.79871 0.30091 0.69909 1.00000
  Sm7 Sm 0.29871 0.69909 0.30091 1.00000
  Sm8 Sm 0.79986 0.01466 0.98534 1.00000
  Sm9 Sm 0.32930 0.10706 0.54385 1.00000
  Sm10 Sm 0.82930 0.54385 0.10706 1.00000
  Sm11 Sm 0.07635 0.37985 0.26200 1.00000
  Sm12 Sm 0.57635 0.26200 0.37985 1.00000
  Ho1 Ho 0.48498 0.95812 0.70423 1.00000
  Ho2 Ho 0.98498 0.70423 0.95812 1.00000
  Ho3 Ho 0.09778 0.41866 0.58134 1.00000
  Ho4 Ho 0.59778 0.58134 0.41866 1.00000
  Ho5 Ho 0.98498 0.04188 0.29577 1.00000
  Ho6 Ho 0.48498 0.29577 0.04188 1.00000
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