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Nd4Y5Ho2

Alexandria ALEX

Alex-ID: agm005640142 · Space group: C2/m (#12)

Basic Information

Formula
Nd4Y5Ho2
Alex-ID
agm005640142
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
373.25
ų
Cell a
3.5600
Å
Cell b
8.6920
Å
Cell c
12.2308
Å
α angle
94.53
°
β angle
98.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Y5Ho2
Nd
4.00 · 36.4%
Y
5.00 · 45.5%
Ho
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1100
eV/atom
Formation energy
0.1026
eV/atom
Corrected total energy
-59.4329
eV
Raw total energy
-59.4329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.9592
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_175_spg12

Decomposition

Nd3(Y2Ho)2 NdY2 Nd

Computed at

2023-06-22 20:35:20.792260

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: agm005640142).

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 agm005640142
data_agm005640142
_cell_length_a     3.56004
_cell_length_b     8.69199
_cell_length_c     12.23083
_cell_angle_alpha  94.52791
_cell_angle_beta   98.36828
_cell_angle_gamma  90.00000
_cell_volume       373.24521
_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 0.27544 0.17400 0.55089 1.00000
  Nd2 Nd 0.96024 0.65633 0.92048 1.00000
  Nd3 Nd 0.72456 0.82600 0.44911 1.00000
  Nd4 Nd 0.03976 0.34367 0.07952 1.00000
  Y1 Y 0.81521 0.52616 0.63042 1.00000
  Y2 Y 0.18479 0.47384 0.36958 1.00000
  Y3 Y 0.86987 0.95433 0.73974 1.00000
  Y4 Y 0.50000 0.00000 0.00000 1.00000
  Y5 Y 0.13013 0.04567 0.26026 1.00000
  Ho1 Ho 0.41206 0.30366 0.82412 1.00000
  Ho2 Ho 0.58794 0.69634 0.17588 1.00000
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