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NdY3Er8

Alexandria ALEX

Alex-ID: agm017679134 · Space group: Pm (#6)

Basic Information

Formula
NdY3Er8
Alex-ID
agm017679134
Elements
3
Sites
12
Space group
Pm (#6)
Crystal system
monoclinic
Volume
377.09
ų
Cell a
8.7775
Å
Cell b
3.5750
Å
Cell c
12.3653
Å
α angle
90.00
°
β angle
103.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdY3Er8
Nd
1.00 · 8.3%
Y
3.00 · 25.0%
Er
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
0.0054
eV/atom
Corrected total energy
-60.5994
eV
Raw total energy
-60.5994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
16.8713
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB3C8_427_spg8

Decomposition

NdY2 NdYEr YEr5

Computed at

2025-03-13 02:59:05

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: agm017679134).

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 agm017679134
data_agm017679134
_cell_length_a     8.77754
_cell_length_b     3.57503
_cell_length_c     12.36526
_cell_angle_alpha  90.00000
_cell_angle_beta   103.63402
_cell_angle_gamma  90.00000
_cell_volume       377.08788
_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 0.33898 0.50000 0.26383 1.00000
  Y1 Y 0.99632 0.00000 0.12431 1.00000
  Y2 Y 0.66708 0.00000 0.73646 1.00000
  Y3 Y 0.00401 0.50000 0.87451 1.00000
  Er1 Er 0.33889 0.00000 0.01283 1.00000
  Er2 Er 0.00245 0.50000 0.37741 1.00000
  Er3 Er 0.67241 0.00000 0.23742 1.00000
  Er4 Er 0.67026 0.50000 0.48729 1.00000
  Er5 Er 0.33745 0.00000 0.51628 1.00000
  Er6 Er 0.33460 0.50000 0.76356 1.00000
  Er7 Er 0.66533 0.50000 0.98535 1.00000
  Er8 Er 0.00255 0.00000 0.62419 1.00000
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