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Nd2Ho3Er2

Alexandria ALEX

Alex-ID: agm017152660 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd2Ho3Er2
Alex-ID
agm017152660
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
223.93
ų
Cell a
17.7826
Å
Cell b
17.7826
Å
Cell c
17.7826
Å
α angle
168.49
°
β angle
168.49
°
γ angle
16.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Ho3Er2
Nd
2.00 · 28.6%
Ho
3.00 · 42.9%
Er
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0290
eV/atom
Formation energy
0.0240
eV/atom
Corrected total energy
-32.2377
eV
Raw total energy
-32.2377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1321
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_318_spg71

Decomposition

Nd3(Ho2Er)2 HoEr5 Nd2Ho7

Computed at

2025-05-25 06:54:29

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: agm017152660).

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 agm017152660
data_agm017152660
_cell_length_a     17.78256
_cell_length_b     17.78256
_cell_length_c     17.78256
_cell_angle_alpha  168.48865
_cell_angle_beta   168.48865
_cell_angle_gamma  16.30712
_cell_volume       223.93186
_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 0.07274 0.07274 0.00000 1.00000
  Nd2 Nd 0.92726 0.92726 0.00000 1.00000
  Ho1 Ho 0.21508 0.21508 0.00000 1.00000
  Ho2 Ho 0.78492 0.78492 0.00000 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.35471 0.35471 1.00000 1.00000
  Er2 Er 0.64529 0.64529 0.00000 1.00000
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