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Nd5(Dy6Ho)2

Alexandria ALEX

Alex-ID: agm005661691 · Space group: P-1 (#2)

Basic Information

Formula
Nd5(Dy6Ho)2
Alex-ID
agm005661691
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
614.44
ų
Cell a
6.1904
Å
Cell b
10.7331
Å
Cell c
12.8844
Å
α angle
133.84
°
β angle
94.67
°
γ angle
84.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5(Dy6Ho)2
Nd
5.00 · 26.3%
Dy
12.00 · 63.2%
Ho
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
0.0214
eV/atom
Corrected total energy
-87.8571
eV
Raw total energy
-87.8571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.5268
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C12_344_spg2

Decomposition

NdDy4Ho NdDyHo Nd3Dy5

Computed at

2023-06-26 01:24:41.289709

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: agm005661691).

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 agm005661691
data_agm005661691
_cell_length_a     6.19039
_cell_length_b     10.73305
_cell_length_c     12.88439
_cell_angle_alpha  133.83854
_cell_angle_beta   94.67065
_cell_angle_gamma  84.43137
_cell_volume       614.43846
_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 0.26329 0.47393 0.55282 1.00000
  Nd2 Nd 0.15803 0.68497 0.13129 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.84197 0.31504 0.86871 1.00000
  Nd5 Nd 0.73671 0.52607 0.44718 1.00000
  Dy1 Dy 0.94591 0.10457 0.28753 1.00000
  Dy2 Dy 0.10460 0.79114 0.92160 1.00000
  Dy3 Dy 0.63066 0.73912 0.02664 1.00000
  Dy4 Dy 0.21079 0.57717 0.34058 1.00000
  Dy5 Dy 0.68275 0.63162 0.23676 1.00000
  Dy6 Dy 0.52577 0.94725 0.60604 1.00000
  Dy7 Dy 0.47423 0.05275 0.39396 1.00000
  Dy8 Dy 0.78921 0.42283 0.65942 1.00000
  Dy9 Dy 0.31725 0.36838 0.76324 1.00000
  Dy10 Dy 0.89540 0.20886 0.07840 1.00000
  Dy11 Dy 0.36934 0.26088 0.97336 1.00000
  Dy12 Dy 0.05409 0.89543 0.71247 1.00000
  Ho1 Ho 0.58003 0.84441 0.81808 1.00000
  Ho2 Ho 0.41997 0.15559 0.18192 1.00000
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