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Nd2DyEr4Th

Alexandria ALEX

Alex-ID: agm004866697 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Nd2DyEr4Th
Alex-ID
agm004866697
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
255.94
ų
Cell a
5.0822
Å
Cell b
5.0664
Å
Cell c
11.1535
Å
α angle
63.02
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2DyEr4Th
Nd
2.00 · 25.0%
Dy
1.00 · 12.5%
Er
4.00 · 50.0%
Th
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0431
eV/atom
Formation energy
0.0340
eV/atom
Corrected total energy
-39.5499
eV
Raw total energy
-39.5499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1714
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

Nd3(DyEr2)2 Nd Er2Th

Computed at

2023-01-27 09:16:13.874344

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: agm004866697).

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 agm004866697
data_agm004866697
_cell_length_a     5.08222
_cell_length_b     5.06644
_cell_length_c     11.15348
_cell_angle_alpha  63.02292
_cell_angle_beta   89.99961
_cell_angle_gamma  89.99965
_cell_volume       255.93861
_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 1.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 1.00000 1.00000
  Er1 Er 0.00000 0.75304 0.74692 1.00000
  Er2 Er 1.00000 0.24696 0.25308 1.00000
  Er3 Er 0.50000 0.74656 0.25324 1.00000
  Er4 Er 0.50000 0.25344 0.74676 1.00000
  Th1 Th 0.00000 0.49999 0.50000 1.00000
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