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NdSm8Ho5

Alexandria ALEX

Alex-ID: agm006111892 · Space group: I-4 (#82)

Basic Information

Formula
NdSm8Ho5
Alex-ID
agm006111892
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
474.70
ų
Cell a
8.5226
Å
Cell b
8.5224
Å
Cell c
8.5226
Å
α angle
111.56
°
β angle
105.36
°
γ angle
111.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSm8Ho5
Nd
1.00 · 7.1%
Sm
8.00 · 57.1%
Ho
5.00 · 35.7%

Energy & Stability

Energy above hull
0.2486
eV/atom
Formation energy
0.2458
eV/atom
Corrected total energy
-62.0114
eV
Raw total energy
-62.0114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
21.1267
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Sm2Ho7 NdSm3Ho4 Sm

Computed at

2023-08-11 05:14:23.304184

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: agm006111892).

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 agm006111892
data_agm006111892
_cell_length_a     8.52264
_cell_length_b     8.52245
_cell_length_c     8.52264
_cell_angle_alpha  111.56408
_cell_angle_beta   105.36378
_cell_angle_gamma  111.56329
_cell_volume       474.70457
_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 0.25000 0.50000 0.75000 1.00000
  Sm1 Sm 0.16501 0.73564 0.07640 1.00000
  Sm2 Sm 0.92360 0.08861 0.65925 1.00000
  Sm3 Sm 0.72341 0.25471 0.32830 1.00000
  Sm4 Sm 0.67170 0.39511 0.92641 1.00000
  Sm5 Sm 0.53129 0.60489 0.27658 1.00000
  Sm6 Sm 0.57064 0.91139 0.83499 1.00000
  Sm7 Sm 0.34075 0.26436 0.42936 1.00000
  Sm8 Sm 0.07359 0.74530 0.46871 1.00000
  Ho1 Ho 0.03809 0.31627 0.13354 1.00000
  Ho2 Ho 0.86646 0.90455 0.18273 1.00000
  Ho3 Ho 0.81727 0.68373 0.72182 1.00000
  Ho4 Ho 0.50000 0.00000 0.50000 1.00000
  Ho5 Ho 0.27819 0.09545 0.96191 1.00000
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