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Nd4YHo

Alexandria ALEX

Alex-ID: agm023385392 · Space group: Cmcm (#63)

Basic Information

Formula
Nd4YHo
Alex-ID
agm023385392
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
408.04
ų
Cell a
9.6385
Å
Cell b
9.6385
Å
Cell c
11.7914
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4YHo
Nd
8.00 · 66.7%
Y
2.00 · 16.7%
Ho
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-0.0010
eV/atom
Corrected total energy
-60.2745
eV
Raw total energy
-60.2745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
11.2939
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_671_spg4

Decomposition

Nd3(Y2Ho)2 Nd3(YHo2)2 Nd

Computed at

2025-03-09 10:04:18

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: agm023385392).

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 agm023385392
data_agm023385392
_cell_length_a     9.63852
_cell_length_b     9.63852
_cell_length_c     11.79141
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.13076
_cell_volume       408.03791
_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 0.55587 0.44413 0.25000 1.00000
  Nd2 Nd 0.44413 0.55587 0.75000 1.00000
  Nd3 Nd 0.33295 0.66705 0.99831 1.00000
  Nd4 Nd 0.66705 0.33295 0.00169 1.00000
  Nd5 Nd 0.66705 0.33295 0.49831 1.00000
  Nd6 Nd 0.33295 0.66705 0.50169 1.00000
  Nd7 Nd 0.88774 0.11226 0.25000 1.00000
  Nd8 Nd 0.11226 0.88774 0.75000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.22243 0.77757 0.25000 1.00000
  Ho2 Ho 0.77757 0.22243 0.75000 1.00000
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