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Nd2Dy2Er5

Alexandria ALEX

Alex-ID: agm009854444 · Space group: P-1 (#2)

Basic Information

Formula
Nd2Dy2Er5
Alex-ID
agm009854444
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
285.10
ų
Cell a
6.1625
Å
Cell b
6.1429
Å
Cell c
7.9325
Å
α angle
82.76
°
β angle
75.16
°
γ angle
80.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Dy2Er5
Nd
2.00 · 22.2%
Dy
2.00 · 22.2%
Er
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
0.0235
eV/atom
Corrected total energy
-41.3547
eV
Raw total energy
-41.3547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0162
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B2C5_511_spg2

Decomposition

Nd(DyEr3)2 Nd3(DyEr2)2

Computed at

2024-05-14 16:36:55.533867

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: agm009854444).

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 agm009854444
data_agm009854444
_cell_length_a     6.16248
_cell_length_b     6.14293
_cell_length_c     7.93253
_cell_angle_alpha  82.75914
_cell_angle_beta   75.15672
_cell_angle_gamma  80.39310
_cell_volume       285.10486
_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 0.22157 0.44464 0.11239 1.00000
  Nd2 Nd 0.77843 0.55536 0.88761 1.00000
  Dy1 Dy 0.66551 0.33290 0.33558 1.00000
  Dy2 Dy 0.33449 0.66710 0.66442 1.00000
  Er1 Er 0.11062 0.22061 0.55550 1.00000
  Er2 Er 0.88938 0.77939 0.44450 1.00000
  Er3 Er 0.55480 0.10970 0.77599 1.00000
  Er4 Er 0.44520 0.89030 0.22401 1.00000
  Er5 Er 0.00000 0.00000 0.00000 1.00000
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