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NdDyYHo

Alexandria ALEX

Alex-ID: agm005178743 · Space group: R3m (#160)

Basic Information

Formula
NdDyYHo
Alex-ID
agm005178743
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
130.18
ų
Cell a
3.6001
Å
Cell b
3.5995
Å
Cell c
11.7835
Å
α angle
90.00
°
β angle
98.78
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDyYHo
Nd
1.00 · 25.0%
Dy
1.00 · 25.0%
Y
1.00 · 25.0%
Ho
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
0.0200
eV/atom
Corrected total energy
-20.3375
eV
Raw total energy
-20.3375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0509
eV
DOS at Fermi level
5.7827
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABCD_1535_spg160

Decomposition

Nd3(Y2Ho)2 Nd(DyHo3)2 NdDy4Ho NdY2

Computed at

2022-07-10 19:36:59.014328

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: agm005178743).

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 agm005178743
data_agm005178743
_cell_length_a     3.60008
_cell_length_b     3.59953
_cell_length_c     11.78352
_cell_angle_alpha  90.00174
_cell_angle_beta   98.78131
_cell_angle_gamma  119.98929
_cell_volume       130.18335
_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 0.97078 0.38359 0.36985 1.00000
  Dy1 Dy 0.47274 0.13410 0.62189 1.00000
  Y1 Y 0.13358 0.96498 0.11229 1.00000
  Ho1 Ho 0.30080 0.54813 0.86564 1.00000
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