Navigation

HEAS Data Platform · Materials Science Database

Nd2(HoEr)3

Alexandria ALEX

Alex-ID: agm011908565 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Nd2(HoEr)3
Alex-ID
agm011908565
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
253.42
ų
Cell a
12.0039
Å
Cell b
12.0039
Å
Cell c
6.1837
Å
α angle
75.08
°
β angle
104.92
°
γ angle
162.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2(HoEr)3
Nd
2.00 · 25.0%
Ho
3.00 · 37.5%
Er
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-0.0001
eV/atom
Corrected total energy
-36.9695
eV
Raw total energy
-36.9695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
9.5067
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_125_spg71

Decomposition

Nd3(Ho2Er)2 HoEr5

Computed at

2025-02-28 00:14:36

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: agm011908565).

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 agm011908565
data_agm011908565
_cell_length_a     12.00391
_cell_length_b     12.00391
_cell_length_c     6.18371
_cell_angle_alpha  75.07862
_cell_angle_beta   104.92138
_cell_angle_gamma  162.86813
_cell_volume       253.41852
_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 0.74997 0.25003 0.75020 1.00000
  Nd2 Nd 0.25003 0.74997 0.24980 1.00000
  Ho1 Ho 0.37669 0.62331 0.71285 1.00000
  Ho2 Ho 0.50000 0.50000 0.50000 1.00000
  Ho3 Ho 0.62331 0.37669 0.28715 1.00000
  Er1 Er 0.87674 0.12326 0.21253 1.00000
  Er2 Er 0.12326 0.87674 0.78747 1.00000
  Er3 Er 0.00000 0.00000 0.00000 1.00000
Get direct link