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NdYEr5

Alexandria ALEX

Alex-ID: agm005756207 · Space group: C2/c (#15)

Basic Information

Formula
NdYEr5
Alex-ID
agm005756207
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
447.26
ų
Cell a
6.7187
Å
Cell b
6.7187
Å
Cell c
13.6975
Å
α angle
61.32
°
β angle
61.32
°
γ angle
60.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdYEr5
Nd
2.00 · 14.3%
Y
2.00 · 14.3%
Er
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1994
eV/atom
Formation energy
0.1936
eV/atom
Corrected total energy
-65.3893
eV
Raw total energy
-65.3893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
16.9792
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

ABC5_370_spg15

Decomposition

Nd2Er7 NdYEr YEr5

Computed at

2023-07-17 15:45:52.859854

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: agm005756207).

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 agm005756207
data_agm005756207
_cell_length_a     6.71872
_cell_length_b     6.71872
_cell_length_c     13.69752
_cell_angle_alpha  61.32373
_cell_angle_beta   61.32373
_cell_angle_gamma  60.43131
_cell_volume       447.25565
_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 0.72372 0.27628 0.75000 1.00000
  Nd2 Nd 0.27628 0.72372 0.25000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.16860 0.39157 0.74961 1.00000
  Er2 Er 0.64686 0.69437 0.50088 1.00000
  Er3 Er 0.39157 0.16860 0.24961 1.00000
  Er4 Er 0.16098 0.83902 0.75000 1.00000
  Er5 Er 0.30563 0.35314 0.99912 1.00000
  Er6 Er 0.69437 0.64686 0.00088 1.00000
  Er7 Er 0.83902 0.16098 0.25000 1.00000
  Er8 Er 0.60843 0.83140 0.75039 1.00000
  Er9 Er 0.35314 0.30563 0.49912 1.00000
  Er10 Er 0.83140 0.60843 0.25039 1.00000
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