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NdHoEr6

Alexandria ALEX

Alex-ID: agm005779820 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
NdHoEr6
Alex-ID
agm005779820
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
252.65
ų
Cell a
6.6279
Å
Cell b
6.5033
Å
Cell c
7.0888
Å
α angle
72.66
°
β angle
61.43
°
γ angle
89.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdHoEr6
Nd
1.00 · 12.5%
Ho
1.00 · 12.5%
Er
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2181
eV/atom
Formation energy
0.2127
eV/atom
Corrected total energy
-35.0261
eV
Raw total energy
-35.0261
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
13.0466
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_724_spg2

Decomposition

Nd2Er7 HoEr5 Nd3(HoEr2)2

Computed at

2023-07-25 00:25:41.879385

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: agm005779820).

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 agm005779820
data_agm005779820
_cell_length_a     6.62793
_cell_length_b     6.50328
_cell_length_c     7.08876
_cell_angle_alpha  72.66039
_cell_angle_beta   61.43180
_cell_angle_gamma  89.75433
_cell_volume       252.64669
_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 0.00000 1.00000
  Ho1 Ho 0.00000 0.50000 0.00000 1.00000
  Er1 Er 0.09251 0.76776 0.47677 1.00000
  Er2 Er 0.56358 0.72835 0.52960 1.00000
  Er3 Er 0.43642 0.27165 0.47040 1.00000
  Er4 Er 0.90749 0.23224 0.52323 1.00000
  Er5 Er 0.53460 0.74822 0.99896 1.00000
  Er6 Er 0.46540 0.25178 0.00104 1.00000
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