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Nd6ErTh2

Alexandria ALEX

Alex-ID: agm005656796 · Space group: P-6m2 (#187)

Basic Information

Formula
Nd6ErTh2
Alex-ID
agm005656796
Elements
3
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
308.08
ų
Cell a
3.6195
Å
Cell b
3.6195
Å
Cell c
27.1543
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6ErTh2
Nd
6.00 · 66.7%
Er
1.00 · 11.1%
Th
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0766
eV/atom
Formation energy
0.0738
eV/atom
Corrected total energy
-47.3778
eV
Raw total energy
-47.3778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.7527
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_638_spg187

Decomposition

Er2Th Nd Th

Computed at

2023-07-14 11:28:14.288616

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: agm005656796).

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 agm005656796
data_agm005656796
_cell_length_a     3.61950
_cell_length_b     3.61950
_cell_length_c     27.15430
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       308.08223
_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 0.33333 0.66667 0.89410 1.00000
  Nd2 Nd 0.00000 0.00000 0.43631 1.00000
  Nd3 Nd 0.00000 0.00000 0.78002 1.00000
  Nd4 Nd 0.00000 0.00000 0.21998 1.00000
  Nd5 Nd 0.00000 0.00000 0.56369 1.00000
  Nd6 Nd 0.33333 0.66667 0.10590 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.33333 0.66667 0.32895 1.00000
  Th2 Th 0.33333 0.66667 0.67105 1.00000
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