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Nd(ErTh)5

Alexandria ALEX

Alex-ID: agm003674872 · Space group: P-6m2 (#187)

Basic Information

Formula
Nd(ErTh)5
Alex-ID
agm003674872
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
384.09
ų
Cell a
6.3042
Å
Cell b
6.3042
Å
Cell c
11.1595
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(ErTh)5
Nd
1.00 · 9.1%
Er
5.00 · 45.5%
Th
5.00 · 45.5%

Energy & Stability

Energy above hull
0.3817
eV/atom
Formation energy
0.3701
eV/atom
Corrected total energy
-60.6273
eV
Raw total energy
-60.6273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.9136
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB5C5_44_spg187

Decomposition

Er2Th Nd Th

Computed at

2022-04-11 08:03:08.024455

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: agm003674872).

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 agm003674872
data_agm003674872
_cell_length_a     6.30417
_cell_length_b     6.30417
_cell_length_c     11.15951
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       384.08826
_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 0.00000 1.00000
  Er1 Er 0.66667 0.33333 0.18409 1.00000
  Er2 Er 0.66667 0.33333 0.81591 1.00000
  Er3 Er 0.33333 0.66667 0.33226 1.00000
  Er4 Er 0.33333 0.66667 0.66774 1.00000
  Er5 Er 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.34645 0.17323 0.50000 1.00000
  Th2 Th 0.00000 0.00000 0.26898 1.00000
  Th3 Th 0.82677 0.65355 0.50000 1.00000
  Th4 Th 0.82677 0.17323 0.50000 1.00000
  Th5 Th 0.00000 0.00000 0.73102 1.00000
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