Navigation

HEAS Data Platform · Materials Science Database

Nd3(HoNb)2

Alexandria ALEX

Alex-ID: agm010096845 · Space group: C2/m (#12)

Basic Information

Formula
Nd3(HoNb)2
Alex-ID
agm010096845
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
201.47
ų
Cell a
6.5140
Å
Cell b
6.5140
Å
Cell c
8.3483
Å
α angle
78.83
°
β angle
78.83
°
γ angle
35.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(HoNb)2
Nd
3.00 · 42.9%
Ho
2.00 · 28.6%
Nb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2593
eV/atom
Formation energy
0.2578
eV/atom
Corrected total energy
-41.8090
eV
Raw total energy
-41.8090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9221
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C3_0_spg12

Decomposition

Nd NdHo2 Nb

Computed at

2024-05-30 05:15:10.837207

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: agm010096845).

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 agm010096845
data_agm010096845
_cell_length_a     6.51405
_cell_length_b     6.51405
_cell_length_c     8.34832
_cell_angle_alpha  78.83347
_cell_angle_beta   78.83347
_cell_angle_gamma  35.51191
_cell_volume       201.47051
_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 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.75793 0.75793 0.33144 1.00000
  Nd3 Nd 0.24207 0.24207 0.66856 1.00000
  Ho1 Ho 0.86769 0.86769 0.92336 1.00000
  Ho2 Ho 0.13231 0.13231 0.07664 1.00000
  Nb1 Nb 0.55382 0.55382 0.84206 1.00000
  Nb2 Nb 0.44618 0.44618 0.15794 1.00000
Get direct link