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Nd2Sm5Ho2

Alexandria ALEX

Alex-ID: agm009174147 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Sm5Ho2
Alex-ID
agm009174147
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
300.97
ų
Cell a
8.0797
Å
Cell b
8.0797
Å
Cell c
8.0973
Å
α angle
72.56
°
β angle
72.56
°
γ angle
36.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sm5Ho2
Nd
2.00 · 22.2%
Sm
5.00 · 55.6%
Ho
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
0.0214
eV/atom
Corrected total energy
-42.1267
eV
Raw total energy
-42.1267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0914
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_199_spg12

Decomposition

Nd3Sm5 NdSm5 NdSm3Ho4

Computed at

2024-05-14 17:12:47.653388

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: agm009174147).

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 agm009174147
data_agm009174147
_cell_length_a     8.07972
_cell_length_b     8.07972
_cell_length_c     8.09735
_cell_angle_alpha  72.56490
_cell_angle_beta   72.56490
_cell_angle_gamma  36.87599
_cell_volume       300.97379
_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 0.77786 0.77786 0.83125 1.00000
  Nd2 Nd 0.22214 0.22214 0.16875 1.00000
  Sm1 Sm 0.55461 0.55461 0.16896 1.00000
  Sm2 Sm 0.44539 0.44539 0.83104 1.00000
  Sm3 Sm 0.88904 0.88904 0.16832 1.00000
  Sm4 Sm 0.11096 0.11096 0.83168 1.00000
  Sm5 Sm 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.66739 0.66739 0.49973 1.00000
  Ho2 Ho 0.33261 0.33261 0.50027 1.00000
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