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NdDyHo5Er2

Alexandria ALEX

Alex-ID: agm005147991 · Space group: Cmc2_1 (#36)

Basic Information

Formula
NdDyHo5Er2
Alex-ID
agm005147991
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
578.85
ų
Cell a
5.5807
Å
Cell b
10.2562
Å
Cell c
10.5097
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDyHo5Er2
Nd
2.00 · 11.1%
Dy
2.00 · 11.1%
Ho
10.00 · 55.6%
Er
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1683
eV/atom
Formation energy
0.1638
eV/atom
Corrected total energy
-79.8408
eV
Raw total energy
-79.8408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.9304
Total magnetisation
-0.0015
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

Nd(DyHo3)2 Nd2DyHo6 Dy2Ho7 HoEr5

Computed at

2023-01-16 14:15:15.018304

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: agm005147991).

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 agm005147991
data_agm005147991
_cell_length_a     5.58065
_cell_length_b     10.25624
_cell_length_c     10.50966
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.78696
_cell_volume       578.84605
_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 0.58392 0.16783 0.95115 1.00000
  Nd2 Nd 0.41608 0.83217 0.45115 1.00000
  Dy1 Dy 0.80038 0.60076 0.51235 1.00000
  Dy2 Dy 0.19962 0.39924 0.01235 1.00000
  Ho1 Ho 0.38800 0.77601 0.02293 1.00000
  Ho2 Ho 0.71905 0.43809 0.81243 1.00000
  Ho3 Ho 0.47835 0.95669 0.73664 1.00000
  Ho4 Ho 0.29865 0.59731 0.70954 1.00000
  Ho5 Ho 0.98226 0.96453 0.52474 1.00000
  Ho6 Ho 0.61200 0.22399 0.52293 1.00000
  Ho7 Ho 0.28095 0.56191 0.31243 1.00000
  Ho8 Ho 0.52165 0.04331 0.23664 1.00000
  Ho9 Ho 0.70135 0.40269 0.20954 1.00000
  Ho10 Ho 0.01774 0.03547 0.02474 1.00000
  Er1 Er 0.88668 0.77336 0.81890 1.00000
  Er2 Er 0.11085 0.22171 0.73529 1.00000
  Er3 Er 0.11332 0.22664 0.31890 1.00000
  Er4 Er 0.88915 0.77829 0.23529 1.00000
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