Navigation

HEAS Data Platform · Materials Science Database

Nd2Ho

Alexandria ALEX

Alex-ID: agm008140367 · Space group: Cmcm (#63)

Basic Information

Formula
Nd2Ho
Alex-ID
agm008140367
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
205.20
ų
Cell a
9.6998
Å
Cell b
9.6998
Å
Cell c
5.8800
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Ho
Nd
4.00 · 66.7%
Ho
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0334
eV/atom
Formation energy
0.0316
eV/atom
Corrected total energy
-28.0568
eV
Raw total energy
-28.0568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6952
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2678_spg65

Decomposition

NdHo2 Nd

Computed at

2024-05-14 16:52:33.792248

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: agm008140367).

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 agm008140367
data_agm008140367
_cell_length_a     9.69977
_cell_length_b     9.69977
_cell_length_c     5.88004
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.22818
_cell_volume       205.19804
_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 0.72250 0.27750 0.75000 1.00000
  Nd2 Nd 0.94433 0.05567 0.25000 1.00000
  Nd3 Nd 0.05567 0.94433 0.75000 1.00000
  Nd4 Nd 0.27750 0.72250 0.25000 1.00000
  Ho1 Ho 0.39009 0.60991 0.75000 1.00000
  Ho2 Ho 0.60991 0.39009 0.25000 1.00000
Get direct link