Navigation

HEAS Data Platform · Materials Science Database

Nd3(Y4Ho)2

Alexandria ALEX

Alex-ID: agm003354366 · Space group: Cmmm (#65)

Basic Information

Formula
Nd3(Y4Ho)2
Alex-ID
agm003354366
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
444.31
ų
Cell a
5.6998
Å
Cell b
7.7503
Å
Cell c
10.7786
Å
α angle
111.07
°
β angle
90.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(Y4Ho)2
Nd
3.00 · 23.1%
Y
8.00 · 61.5%
Ho
2.00 · 15.4%

Energy & Stability

Energy above hull
0.2544
eV/atom
Formation energy
0.2470
eV/atom
Corrected total energy
-71.9674
eV
Raw total energy
-71.9674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.3109
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B3C8_150_spg65

Decomposition

NdY2 Nd2Ho7 Y5Ho

Computed at

2022-02-03 15:21:35.488513

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: agm003354366).

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 agm003354366
data_agm003354366
_cell_length_a     5.69983
_cell_length_b     7.75029
_cell_length_c     10.77855
_cell_angle_alpha  111.07094
_cell_angle_beta   90.01859
_cell_angle_gamma  90.00000
_cell_volume       444.30939
_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 0.00000 0.00000 1.00000
  Nd2 Nd 1.00000 0.29160 1.00000 1.00000
  Nd3 Nd 0.00000 0.70840 0.00000 1.00000
  Y1 Y 0.00049 0.67344 0.34688 1.00000
  Y2 Y 0.99951 0.32656 0.65312 1.00000
  Y3 Y 0.99977 0.13537 0.27074 1.00000
  Y4 Y 0.00023 0.86463 0.72926 1.00000
  Y5 Y 0.49987 0.60029 0.78254 1.00000
  Y6 Y 0.49987 0.18225 0.78254 1.00000
  Y7 Y 0.50013 0.81775 0.21746 1.00000
  Y8 Y 0.50013 0.39971 0.21746 1.00000
  Ho1 Ho 0.49941 0.24127 0.48254 1.00000
  Ho2 Ho 0.50059 0.75873 0.51746 1.00000
Get direct link