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Nd2HoSi4

Alexandria ALEX

Alex-ID: agm012194129 · Space group: Immm (#71)

Basic Information

Formula
Nd2HoSi4
Alex-ID
agm012194129
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
152.77
ų
Cell a
9.4104
Å
Cell b
9.4104
Å
Cell c
9.4104
Å
α angle
155.88
°
β angle
153.30
°
γ angle
36.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2HoSi4
Nd
2.00 · 28.6%
Ho
1.00 · 14.3%
Si
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0572
eV/atom
Formation energy
-0.6852
eV/atom
Corrected total energy
-40.6117
eV
Raw total energy
-40.6117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_169_spg71

Decomposition

Nd(HoSi2)2 Nd3Si4

Computed at

2024-06-01 16:44:20.241419

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: agm012194129).

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 agm012194129
data_agm012194129
_cell_length_a     9.41044
_cell_length_b     9.41044
_cell_length_c     9.41044
_cell_angle_alpha  155.88451
_cell_angle_beta   153.30336
_cell_angle_gamma  36.28129
_cell_volume       152.77417
_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 0.68151 0.18151 0.50000 1.00000
  Nd2 Nd 0.31849 0.81849 0.50000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.85554 0.35554 0.50000 1.00000
  Si2 Si 0.14446 0.64446 0.50000 1.00000
  Si3 Si 0.93504 0.93504 0.00000 1.00000
  Si4 Si 0.06496 0.06496 0.00000 1.00000
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