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NdEr4

Alexandria ALEX

Alex-ID: agm014472059 · Space group: P-3m1 (#164)

Basic Information

Formula
NdEr4
Alex-ID
agm014472059
Elements
2
Sites
5
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
157.60
ų
Cell a
3.5684
Å
Cell b
3.5684
Å
Cell c
14.2916
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdEr4
Nd
1.00 · 20.0%
Er
4.00 · 80.0%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
0.0161
eV/atom
Corrected total energy
-22.9432
eV
Raw total energy
-22.9432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0254
eV
DOS at Fermi level
8.3499
Total magnetisation
0.5064
μB

Additional Information

Prototype ID

AB4_32_spg166

Decomposition

NdEr8 Nd2Er7

Computed at

2025-03-12 01:41:31

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: agm014472059).

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 agm014472059
data_agm014472059
_cell_length_a     3.56837
_cell_length_b     3.56837
_cell_length_c     14.29155
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       157.59789
_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 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.66667 0.33333 0.70550 1.00000
  Er2 Er 0.33333 0.66667 0.29450 1.00000
  Er3 Er 0.33333 0.66667 0.90245 1.00000
  Er4 Er 0.66667 0.33333 0.09755 1.00000
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