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NdY6HoEr2

Alexandria ALEX

Alex-ID: agm004978136 · Space group: C2/c (#15)

Basic Information

Formula
NdY6HoEr2
Alex-ID
agm004978136
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
652.18
ų
Cell a
9.6645
Å
Cell b
8.7574
Å
Cell c
8.7574
Å
α angle
117.12
°
β angle
94.50
°
γ angle
94.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdY6HoEr2
Nd
2.00 · 10.0%
Y
12.00 · 60.0%
Ho
2.00 · 10.0%
Er
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1285
eV/atom
Formation energy
0.1216
eV/atom
Corrected total energy
-112.0772
eV
Raw total energy
-112.0772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
31.2743
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_695_spg15

Decomposition

Ho7Er2 Y5Er NdY2 HoEr5

Computed at

2022-08-06 01:01:07.737243

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: agm004978136).

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 agm004978136
data_agm004978136
_cell_length_a     9.66446
_cell_length_b     8.75737
_cell_length_c     8.75737
_cell_angle_alpha  117.12055
_cell_angle_beta   94.50247
_cell_angle_gamma  94.50247
_cell_volume       652.17543
_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 0.25000 0.40616 0.59384 1.00000
  Nd2 Nd 0.75000 0.59384 0.40616 1.00000
  Y1 Y 0.05586 0.11841 0.75289 1.00000
  Y2 Y 0.44414 0.24711 0.88159 1.00000
  Y3 Y 0.94414 0.88159 0.24711 1.00000
  Y4 Y 0.55586 0.75289 0.11841 1.00000
  Y5 Y 0.31806 0.97769 0.42726 1.00000
  Y6 Y 0.18194 0.57274 0.02231 1.00000
  Y7 Y 0.68194 0.02231 0.57274 1.00000
  Y8 Y 0.81806 0.42726 0.97769 1.00000
  Y9 Y 0.11912 0.70533 0.49528 1.00000
  Y10 Y 0.38088 0.50472 0.29467 1.00000
  Y11 Y 0.88088 0.29467 0.50472 1.00000
  Y12 Y 0.61912 0.49528 0.70533 1.00000
  Ho1 Ho 0.25000 0.97544 0.02456 1.00000
  Ho2 Ho 0.75000 0.02456 0.97544 1.00000
  Er1 Er 0.45404 0.80779 0.70709 1.00000
  Er2 Er 0.04596 0.29291 0.19221 1.00000
  Er3 Er 0.54596 0.19221 0.29291 1.00000
  Er4 Er 0.95404 0.70709 0.80779 1.00000
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