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Nd2YEr4

Alexandria ALEX

Alex-ID: agm039458552 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Nd2YEr4
Alex-ID
agm039458552
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
225.64
ų
Cell a
20.2877
Å
Cell b
20.2877
Å
Cell c
20.2877
Å
α angle
10.16
°
β angle
10.16
°
γ angle
10.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2YEr4
Nd
2.00 · 28.6%
Y
1.00 · 14.3%
Er
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0665
eV/atom
Formation energy
0.0607
eV/atom
Corrected total energy
-33.8346
eV
Raw total energy
-33.8346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
15.7626
Total magnetisation
0.0027
μB

Additional Information

Prototype ID

AB2C4_493_spg164

Decomposition

Nd2Er7 NdYEr NdEr2

Computed at

2025-05-18 02:20:23

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: agm039458552).

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 agm039458552
data_agm039458552
_cell_length_a     20.28765
_cell_length_b     20.28765
_cell_length_c     20.28765
_cell_angle_alpha  10.16074
_cell_angle_beta   10.16074
_cell_angle_gamma  10.16074
_cell_volume       225.63691
_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 0.57127 0.57127 0.57127 1.00000
  Nd2 Nd 0.42873 0.42873 0.42873 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.85666 0.85666 0.85666 1.00000
  Er2 Er 0.71400 0.71400 0.71400 1.00000
  Er3 Er 0.28600 0.28600 0.28600 1.00000
  Er4 Er 0.14334 0.14334 0.14334 1.00000
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