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Nd2HoEr4

Alexandria ALEX

Alex-ID: agm024277860 · Space group: C2/m (#12)

Basic Information

Formula
Nd2HoEr4
Alex-ID
agm024277860
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
223.02
ų
Cell a
6.1563
Å
Cell b
6.1563
Å
Cell c
7.9684
Å
α angle
82.42
°
β angle
97.58
°
γ angle
131.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2HoEr4
Nd
2.00 · 28.6%
Ho
1.00 · 14.3%
Er
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0297
eV/atom
Formation energy
0.0248
eV/atom
Corrected total energy
-32.2008
eV
Raw total energy
-32.2007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7068
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

AB2C4_190_spg87

Decomposition

Nd2Er7 HoEr5 Nd3(HoEr2)2

Computed at

2025-05-24 18:29:32

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: agm024277860).

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 agm024277860
data_agm024277860
_cell_length_a     6.15635
_cell_length_b     6.15635
_cell_length_c     7.96841
_cell_angle_alpha  82.42339
_cell_angle_beta   97.57661
_cell_angle_gamma  131.73106
_cell_volume       223.01668
_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 0.85707 0.14293 0.57297 1.00000
  Nd2 Nd 0.14293 0.85707 0.42703 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.28496 0.71504 0.86042 1.00000
  Er2 Er 0.71504 0.28496 0.13958 1.00000
  Er3 Er 0.42923 0.57077 0.28221 1.00000
  Er4 Er 0.57077 0.42923 0.71779 1.00000
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