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Nd4Ho5

Alexandria ALEX

Alex-ID: agm007809325 · Space group: Immm (#71)

Basic Information

Formula
Nd4Ho5
Alex-ID
agm007809325
Elements
2
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
296.03
ų
Cell a
9.1768
Å
Cell b
9.1768
Å
Cell c
9.1768
Å
α angle
156.91
°
β angle
96.53
°
γ angle
88.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Ho5
Nd
4.00 · 44.4%
Ho
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0358
eV/atom
Formation energy
0.0328
eV/atom
Corrected total energy
-41.6867
eV
Raw total energy
-41.6867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2240
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_125_spg71

Decomposition

NdHo2 Nd

Computed at

2024-05-10 05:34:02.573316

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: agm007809325).

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 agm007809325
data_agm007809325
_cell_length_a     9.17678
_cell_length_b     9.17678
_cell_length_c     9.17678
_cell_angle_alpha  156.91330
_cell_angle_beta   96.52534
_cell_angle_gamma  88.07707
_cell_volume       296.03269
_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 0.95458 0.31140 0.64318 1.00000
  Nd2 Nd 0.33178 0.68860 0.64318 1.00000
  Nd3 Nd 0.04542 0.68860 0.35682 1.00000
  Nd4 Nd 0.66822 0.31140 0.35682 1.00000
  Ho1 Ho 0.37493 0.37493 0.00000 1.00000
  Ho2 Ho 0.62507 0.62507 0.00000 1.00000
  Ho3 Ho 0.00000 0.00000 0.00000 1.00000
  Ho4 Ho 0.70384 0.00000 0.70384 1.00000
  Ho5 Ho 0.29616 0.00000 0.29616 1.00000
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