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Nd2Sm2Ho5

Alexandria ALEX

Alex-ID: agm009124114 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Sm2Ho5
Alex-ID
agm009124114
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.24
ų
Cell a
9.5450
Å
Cell b
9.5450
Å
Cell c
8.9130
Å
α angle
76.40
°
β angle
103.60
°
γ angle
158.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sm2Ho5
Nd
2.00 · 22.2%
Sm
2.00 · 22.2%
Ho
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
0.0012
eV/atom
Corrected total energy
-41.8734
eV
Raw total energy
-41.8734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2777
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_220_spg12

Decomposition

Nd(SmHo3)2 Nd3SmHo4 NdSm3Ho4

Computed at

2025-03-01 08:31:17

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: agm009124114).

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 agm009124114
data_agm009124114
_cell_length_a     9.54503
_cell_length_b     9.54503
_cell_length_c     8.91300
_cell_angle_alpha  76.39728
_cell_angle_beta   103.60272
_cell_angle_gamma  158.16475
_cell_volume       293.23839
_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 0.33335 0.66665 0.99545 1.00000
  Nd2 Nd 0.66665 0.33335 0.00455 1.00000
  Sm1 Sm 0.92605 0.07395 0.33479 1.00000
  Sm2 Sm 0.07395 0.92605 0.66521 1.00000
  Ho1 Ho 0.40665 0.59335 0.66652 1.00000
  Ho2 Ho 0.59335 0.40665 0.33348 1.00000
  Ho3 Ho 0.25954 0.74046 0.33721 1.00000
  Ho4 Ho 0.74046 0.25954 0.66279 1.00000
  Ho5 Ho 0.00000 0.00000 0.00000 1.00000
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