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Nd2ErCd6

Alexandria ALEX

Alex-ID: agm005605679 · Space group: P6/mmm (#191)

Basic Information

Formula
Nd2ErCd6
Alex-ID
agm005605679
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
227.74
ų
Cell a
3.4360
Å
Cell b
8.7484
Å
Cell c
8.7484
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2ErCd6
Nd
2.00 · 22.2%
Er
1.00 · 11.1%
Cd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-0.3195
eV/atom
Corrected total energy
-22.5247
eV
Raw total energy
-22.5247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6322
Total magnetisation
0.3303
μB

Additional Information

Prototype ID

AB2C6_735_spg191

Decomposition

ErCd2 NdCd2

Computed at

2023-07-06 15:58:01.321687

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: agm005605679).

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 agm005605679
data_agm005605679
_cell_length_a     3.43601
_cell_length_b     8.74841
_cell_length_c     8.74842
_cell_angle_alpha  120.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       227.74243
_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 0.33333 0.66667 1.00000
  Nd2 Nd 1.00000 0.66667 0.33333 1.00000
  Er1 Er 0.00000 0.00000 1.00000 1.00000
  Cd1 Cd 0.50000 0.32957 0.32957 1.00000
  Cd2 Cd 0.50000 0.67043 0.67043 1.00000
  Cd3 Cd 0.50000 1.00000 0.67043 1.00000
  Cd4 Cd 0.50000 0.67043 1.00000 1.00000
  Cd5 Cd 0.50000 0.32957 1.00000 1.00000
  Cd6 Cd 0.50000 0.00000 0.32957 1.00000
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