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Nd3SmYHo

Alexandria ALEX

Alex-ID: agm024944037 · Space group: Cmcm (#63)

Basic Information

Formula
Nd3SmYHo
Alex-ID
agm024944037
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
405.31
ų
Cell a
9.6287
Å
Cell b
9.6287
Å
Cell c
11.7867
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3SmYHo
Nd
6.00 · 50.0%
Sm
2.00 · 16.7%
Y
2.00 · 16.7%
Ho
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
0.0026
eV/atom
Corrected total energy
-60.1333
eV
Raw total energy
-60.1333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
14.8686
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

Nd3SmY4 Nd3SmHo4 NdSm3Ho4 Nd4SmY

Computed at

2025-03-13 03:28:25

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: agm024944037).

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 agm024944037
data_agm024944037
_cell_length_a     9.62867
_cell_length_b     9.62867
_cell_length_c     11.78667
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.22848
_cell_volume       405.31079
_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 0.83501 0.16499 0.99930 1.00000
  Nd2 Nd 0.16499 0.83501 0.00070 1.00000
  Nd3 Nd 0.16499 0.83501 0.49930 1.00000
  Nd4 Nd 0.83501 0.16499 0.50070 1.00000
  Nd5 Nd 0.39009 0.60991 0.25000 1.00000
  Nd6 Nd 0.60991 0.39009 0.75000 1.00000
  Sm1 Sm 0.72124 0.27876 0.25000 1.00000
  Sm2 Sm 0.27876 0.72124 0.75000 1.00000
  Y1 Y 0.05475 0.94525 0.25000 1.00000
  Y2 Y 0.94525 0.05475 0.75000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.50000 0.50000 0.50000 1.00000
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