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NdHo4Er

Alexandria ALEX

Alex-ID: agm070136788 · Space group: C2/m (#12)

Basic Information

Formula
NdHo4Er
Alex-ID
agm070136788
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
189.00
ų
Cell a
7.8953
Å
Cell b
7.8953
Å
Cell c
7.1084
Å
α angle
76.99
°
β angle
103.01
°
γ angle
154.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdHo4Er
Nd
1.00 · 16.7%
Ho
4.00 · 66.7%
Er
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
0.0169
eV/atom
Corrected total energy
-27.5477
eV
Raw total energy
-27.5477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0322
eV
DOS at Fermi level
7.2220
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_634_spg8

Decomposition

Ho7Er2 HoEr5 Nd2Ho7

Computed at

2025-04-15 20:09:10

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: agm070136788).

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 agm070136788
data_agm070136788
_cell_length_a     7.89532
_cell_length_b     7.89532
_cell_length_c     7.10837
_cell_angle_alpha  76.99007
_cell_angle_beta   103.00993
_cell_angle_gamma  153.99887
_cell_volume       188.99759
_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 0.66742 0.33258 0.33525 1.00000
  Ho2 Ho 0.33258 0.66742 0.66475 1.00000
  Ho3 Ho 0.66684 0.33316 0.83204 1.00000
  Ho4 Ho 0.33316 0.66684 0.16796 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
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