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NdHoNi

Alexandria ALEX

Alex-ID: agm005685977 · Space group: C2/m (#12)

Basic Information

Formula
NdHoNi
Alex-ID
agm005685977
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
150.31
ų
Cell a
3.7248
Å
Cell b
6.9960
Å
Cell c
6.3694
Å
α angle
104.50
°
β angle
106.97
°
γ angle
74.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdHoNi
Nd
2.00 · 33.3%
Ho
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0631
eV/atom
Formation energy
-0.2505
eV/atom
Corrected total energy
-31.7726
eV
Raw total energy
-31.7726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0610
eV
DOS at Fermi level
6.2771
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC_51_spg12

Decomposition

HoNi Nd

Computed at

2023-06-19 11:12:25.698814

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: agm005685977).

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 agm005685977
data_agm005685977
_cell_length_a     3.72485
_cell_length_b     6.99603
_cell_length_c     6.36942
_cell_angle_alpha  104.49689
_cell_angle_beta   106.96942
_cell_angle_gamma  74.53723
_cell_volume       150.30541
_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 0.07516 0.52885 0.07358 1.00000
  Nd2 Nd 0.74082 0.68576 0.56390 1.00000
  Ho1 Ho 0.49248 0.22042 0.60154 1.00000
  Ho2 Ho 0.32330 0.99419 0.03579 1.00000
  Ni1 Ni 0.78630 0.27701 0.24441 1.00000
  Ni2 Ni 0.02921 0.93747 0.39289 1.00000
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