Navigation

HEAS Data Platform · Materials Science Database

Nd(YHo3)2

Alexandria ALEX

Alex-ID: agm005602145 · Space group: Cmmm (#65)

Basic Information

Formula
Nd(YHo3)2
Alex-ID
agm005602145
Elements
3
Sites
9
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
285.19
ų
Cell a
3.4935
Å
Cell b
5.6114
Å
Cell c
17.1675
Å
α angle
119.36
°
β angle
101.75
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(YHo3)2
Nd
1.00 · 11.1%
Y
2.00 · 22.2%
Ho
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0720
eV/atom
Formation energy
0.0684
eV/atom
Corrected total energy
-44.5542
eV
Raw total energy
-44.5542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.2358
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB2C6_2768_spg65

Decomposition

YHo8 Nd2Ho7 Y5Ho

Computed at

2023-07-12 23:15:33.972992

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: agm005602145).

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 agm005602145
data_agm005602145
_cell_length_a     3.49348
_cell_length_b     5.61138
_cell_length_c     17.16748
_cell_angle_alpha  119.36073
_cell_angle_beta   101.75415
_cell_angle_gamma  89.98992
_cell_volume       285.19170
_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 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.83484 0.50098 0.83401 1.00000
  Y2 Y 0.16516 0.49902 0.16599 1.00000
  Ho1 Ho 0.44584 0.16840 0.94562 1.00000
  Ho2 Ho 0.55416 0.83160 0.05438 1.00000
  Ho3 Ho 0.77417 0.16293 0.27529 1.00000
  Ho4 Ho 0.11303 0.16908 0.61273 1.00000
  Ho5 Ho 0.22583 0.83707 0.72471 1.00000
  Ho6 Ho 0.88697 0.83092 0.38727 1.00000
Get direct link