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Nd2Ho4Er5

Alexandria ALEX

Alex-ID: agm005648301 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Ho4Er5
Alex-ID
agm005648301
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
346.06
ų
Cell a
3.5441
Å
Cell b
9.3776
Å
Cell c
11.7474
Å
α angle
106.51
°
β angle
81.36
°
γ angle
112.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Ho4Er5
Nd
2.00 · 18.2%
Ho
4.00 · 36.4%
Er
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
0.0226
eV/atom
Corrected total energy
-50.4240
eV
Raw total energy
-50.4240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.7872
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A2B4C5_541_spg12

Decomposition

Nd3(Ho2Er)2 HoEr5 Nd2Ho7

Computed at

2023-06-24 07:49:28.225442

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: agm005648301).

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 agm005648301
data_agm005648301
_cell_length_a     3.54410
_cell_length_b     9.37756
_cell_length_c     11.74744
_cell_angle_alpha  106.51209
_cell_angle_beta   81.36238
_cell_angle_gamma  112.24533
_cell_volume       346.06495
_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 0.86319 0.27140 0.81724 1.00000
  Nd2 Nd 0.13681 0.72860 0.18276 1.00000
  Ho1 Ho 0.77158 0.45368 0.36446 1.00000
  Ho2 Ho 0.31417 0.36093 0.09313 1.00000
  Ho3 Ho 0.22842 0.54632 0.63554 1.00000
  Ho4 Ho 0.68583 0.63907 0.90687 1.00000
  Er1 Er 0.95579 0.09266 0.27357 1.00000
  Er2 Er 0.04421 0.90734 0.72643 1.00000
  Er3 Er 0.58991 0.81844 0.45656 1.00000
  Er4 Er 0.50000 0.00000 0.00000 1.00000
  Er5 Er 0.41009 0.18156 0.54344 1.00000
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