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Nd6Ho5Er2

Alexandria ALEX

Alex-ID: agm005664575 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Nd6Ho5Er2
Alex-ID
agm005664575
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
869.37
ų
Cell a
3.6155
Å
Cell b
11.6792
Å
Cell c
20.5882
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Ho5Er2
Nd
12.00 · 46.2%
Ho
10.00 · 38.5%
Er
4.00 · 15.4%

Energy & Stability

Energy above hull
0.1097
eV/atom
Formation energy
0.1059
eV/atom
Corrected total energy
-118.5515
eV
Raw total energy
-118.5515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.6789
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

Nd3(Ho2Er)2 NdHo2 Nd

Computed at

2023-06-20 09:37:24.224743

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: agm005664575).

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 agm005664575
data_agm005664575
_cell_length_a     3.61553
_cell_length_b     11.67924
_cell_length_c     20.58823
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       869.37161
_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 0.08396 0.36705 1.00000
  Nd2 Nd 0.00000 0.91604 0.63295 1.00000
  Nd3 Nd 0.00000 0.58396 0.13295 1.00000
  Nd4 Nd 0.00000 0.41604 0.86705 1.00000
  Nd5 Nd 0.50000 0.32822 0.13538 1.00000
  Nd6 Nd 0.50000 0.67178 0.86462 1.00000
  Nd7 Nd 0.50000 0.82822 0.36462 1.00000
  Nd8 Nd 0.50000 0.17178 0.63538 1.00000
  Nd9 Nd 0.00000 0.56116 0.41978 1.00000
  Nd10 Nd 0.00000 0.43884 0.58022 1.00000
  Nd11 Nd 0.00000 0.06116 0.08022 1.00000
  Nd12 Nd 0.00000 0.93884 0.91978 1.00000
  Ho1 Ho 0.50000 0.30227 0.44387 1.00000
  Ho2 Ho 0.50000 0.69773 0.55613 1.00000
  Ho3 Ho 0.50000 0.80227 0.05613 1.00000
  Ho4 Ho 0.50000 0.19773 0.94387 1.00000
  Ho5 Ho 0.50000 0.59356 0.27349 1.00000
  Ho6 Ho 0.50000 0.40644 0.72651 1.00000
  Ho7 Ho 0.50000 0.09356 0.22651 1.00000
  Ho8 Ho 0.50000 0.90644 0.77349 1.00000
  Ho9 Ho 0.50000 0.50000 0.00000 1.00000
  Ho10 Ho 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.33520 0.28980 1.00000
  Er2 Er 0.00000 0.66480 0.71020 1.00000
  Er3 Er 0.00000 0.83520 0.21020 1.00000
  Er4 Er 0.00000 0.16480 0.78980 1.00000
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