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Nd3(DyEr4)2

Alexandria ALEX

Alex-ID: agm005609869 · Space group: P-1 (#2)

Basic Information

Formula
Nd3(DyEr4)2
Alex-ID
agm005609869
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
411.62
ų
Cell a
6.1552
Å
Cell b
6.1502
Å
Cell c
11.2231
Å
α angle
79.44
°
β angle
90.08
°
γ angle
99.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(DyEr4)2
Nd
3.00 · 23.1%
Dy
2.00 · 15.4%
Er
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0298
eV/atom
Formation energy
0.0248
eV/atom
Corrected total energy
-59.7055
eV
Raw total energy
-59.7055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.1154
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_364_spg2

Decomposition

Nd(DyEr3)2 Nd3(DyEr2)2 Nd2DyEr6

Computed at

2023-06-16 05:12:55.912235

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: agm005609869).

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 agm005609869
data_agm005609869
_cell_length_a     6.15522
_cell_length_b     6.15018
_cell_length_c     11.22306
_cell_angle_alpha  79.43998
_cell_angle_beta   90.08160
_cell_angle_gamma  99.60703
_cell_volume       411.61786
_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 0.00000 1.00000
  Nd2 Nd 0.53809 0.23107 0.07902 1.00000
  Nd3 Nd 0.46191 0.76893 0.92098 1.00000
  Dy1 Dy 0.76930 0.61539 0.53752 1.00000
  Dy2 Dy 0.23070 0.38461 0.46248 1.00000
  Er1 Er 0.07476 0.46290 0.15772 1.00000
  Er2 Er 0.92524 0.53710 0.84228 1.00000
  Er3 Er 0.15172 0.92346 0.31106 1.00000
  Er4 Er 0.84828 0.07654 0.68894 1.00000
  Er5 Er 0.30790 0.84593 0.61335 1.00000
  Er6 Er 0.38780 0.30784 0.76515 1.00000
  Er7 Er 0.61220 0.69216 0.23485 1.00000
  Er8 Er 0.69210 0.15407 0.38665 1.00000
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