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Nd3(DyHo)4

Alexandria ALEX

Alex-ID: agm005698125 · Space group: Immm (#71)

Basic Information

Formula
Nd3(DyHo)4
Alex-ID
agm005698125
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
367.53
ų
Cell a
3.5394
Å
Cell b
11.2496
Å
Cell c
10.9532
Å
α angle
120.90
°
β angle
99.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(DyHo)4
Nd
3.00 · 27.3%
Dy
4.00 · 36.4%
Ho
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1765
eV/atom
Formation energy
0.1720
eV/atom
Corrected total energy
-49.1540
eV
Raw total energy
-49.1540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5955
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_71_spg71

Decomposition

Nd2DyHo6 NdDy4Ho NdDyHo

Computed at

2023-06-29 22:24:13.707069

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: agm005698125).

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 agm005698125
data_agm005698125
_cell_length_a     3.53941
_cell_length_b     11.24956
_cell_length_c     10.95315
_cell_angle_alpha  120.89939
_cell_angle_beta   99.29745
_cell_angle_gamma  90.00000
_cell_volume       367.52764
_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 0.89106 0.89106 0.78213 1.00000
  Nd2 Nd 0.10894 0.10894 0.21787 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Dy1 Dy 0.78207 0.28208 0.56416 1.00000
  Dy2 Dy 0.21793 0.71792 0.43584 1.00000
  Dy3 Dy 0.50000 0.78914 1.00000 1.00000
  Dy4 Dy 0.50000 0.21086 0.00000 1.00000
  Ho1 Ho 0.67194 0.42795 0.34387 1.00000
  Ho2 Ho 0.32806 0.08408 0.65613 1.00000
  Ho3 Ho 0.32806 0.57205 0.65613 1.00000
  Ho4 Ho 0.67194 0.91592 0.34387 1.00000
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