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Nd5Y4Er3

Alexandria ALEX

Alex-ID: agm011963231 · Space group: P-1 (#2)

Basic Information

Formula
Nd5Y4Er3
Alex-ID
agm011963231
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
397.06
ų
Cell a
6.2825
Å
Cell b
7.2599
Å
Cell c
9.6629
Å
α angle
112.05
°
β angle
102.56
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Y4Er3
Nd
5.00 · 41.7%
Y
4.00 · 33.3%
Er
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
0.0016
eV/atom
Corrected total energy
-63.3838
eV
Raw total energy
-63.3838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
16.5119
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B4C5_128_spg2

Decomposition

NdY2 NdYEr Nd

Computed at

2025-02-26 06:12:52

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: agm011963231).

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 agm011963231
data_agm011963231
_cell_length_a     6.28248
_cell_length_b     7.25987
_cell_length_c     9.66288
_cell_angle_alpha  112.05181
_cell_angle_beta   102.55797
_cell_angle_gamma  90.03781
_cell_volume       397.05738
_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 0.77763 0.41642 0.83477 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Nd3 Nd 0.99977 0.75003 0.50149 1.00000
  Nd4 Nd 0.00023 0.24997 0.49851 1.00000
  Nd5 Nd 0.22237 0.58358 0.16523 1.00000
  Y1 Y 0.71927 0.83432 0.16527 1.00000
  Y2 Y 0.77861 0.91801 0.83553 1.00000
  Y3 Y 0.22139 0.08199 0.16447 1.00000
  Y4 Y 0.28073 0.16568 0.83473 1.00000
  Er1 Er 0.27652 0.66877 0.83466 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Er3 Er 0.72348 0.33123 0.16534 1.00000
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