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NdSm6Ho

Alexandria ALEX

Alex-ID: agm005779344 · Space group: C2/m (#12)

Basic Information

Formula
NdSm6Ho
Alex-ID
agm005779344
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
277.17
ų
Cell a
6.5066
Å
Cell b
6.5066
Å
Cell c
9.7211
Å
α angle
87.88
°
β angle
137.34
°
γ angle
87.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSm6Ho
Nd
1.00 · 12.5%
Sm
6.00 · 75.0%
Ho
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1532
eV/atom
Formation energy
0.1517
eV/atom
Corrected total energy
-36.4782
eV
Raw total energy
-36.4782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
13.3915
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_227_spg2

Decomposition

NdSm5 NdSm3Ho4 Sm

Computed at

2023-07-25 01:11:42.359808

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: agm005779344).

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 agm005779344
data_agm005779344
_cell_length_a     6.50660
_cell_length_b     6.50660
_cell_length_c     9.72109
_cell_angle_alpha  87.87537
_cell_angle_beta   137.34131
_cell_angle_gamma  87.51662
_cell_volume       277.16842
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.44899 0.48326 0.29380 1.00000
  Sm2 Sm 0.81054 0.84481 0.29380 1.00000
  Sm3 Sm 0.18946 0.15519 0.70620 1.00000
  Sm4 Sm 0.55101 0.51674 0.70620 1.00000
  Sm5 Sm 0.84693 0.34587 0.19280 1.00000
  Sm6 Sm 0.15307 0.65413 0.80720 1.00000
  Ho1 Ho 0.50000 0.00000 0.50000 1.00000
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