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Nd4Sm4Ho3

Alexandria ALEX

Alex-ID: agm009236751 · Space group: Cmmm (#65)

Basic Information

Formula
Nd4Sm4Ho3
Alex-ID
agm009236751
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
371.85
ų
Cell a
17.9892
Å
Cell b
17.9892
Å
Cell c
3.6011
Å
α angle
90.00
°
β angle
90.00
°
γ angle
161.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Sm4Ho3
Nd
4.00 · 36.4%
Sm
4.00 · 36.4%
Ho
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0484
eV/atom
Formation energy
0.0460
eV/atom
Corrected total energy
-51.2133
eV
Raw total energy
-51.2133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.1204
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

A3B4C4_368_spg12

Decomposition

Nd3Sm5 Nd3SmHo4 NdSm3Ho4

Computed at

2024-05-04 14:09:55.210627

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: agm009236751).

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 agm009236751
data_agm009236751
_cell_length_a     17.98921
_cell_length_b     17.98921
_cell_length_c     3.60113
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  161.39250
_cell_volume       371.84899
_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 0.40434 0.59566 0.50000 1.00000
  Nd2 Nd 0.21980 0.78020 0.50000 1.00000
  Nd3 Nd 0.78020 0.21980 0.50000 1.00000
  Nd4 Nd 0.59566 0.40434 0.50000 1.00000
  Sm1 Sm 0.95550 0.04450 0.50000 1.00000
  Sm2 Sm 0.04450 0.95550 0.50000 1.00000
  Sm3 Sm 0.68771 0.31229 0.00000 1.00000
  Sm4 Sm 0.31229 0.68771 0.00000 1.00000
  Ho1 Ho 0.86945 0.13055 0.00000 1.00000
  Ho2 Ho 0.13055 0.86945 0.00000 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
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