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NdY3

Alexandria ALEX

Alex-ID: agm024931574 · Space group: C2/m (#12)

Basic Information

Formula
NdY3
Alex-ID
agm024931574
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
394.25
ų
Cell a
17.5438
Å
Cell b
17.5438
Å
Cell c
6.2214
Å
α angle
86.58
°
β angle
93.42
°
γ angle
168.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdY3
Nd
3.00 · 25.0%
Y
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
0.0099
eV/atom
Corrected total energy
-72.3654
eV
Raw total energy
-72.3654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
16.6580
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_5080_spg10

Decomposition

Nd2Y7 NdY2

Computed at

2025-03-02 05:46:56

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: agm024931574).

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 agm024931574
data_agm024931574
_cell_length_a     17.54381
_cell_length_b     17.54381
_cell_length_c     6.22144
_cell_angle_alpha  86.57866
_cell_angle_beta   93.42134
_cell_angle_gamma  168.09658
_cell_volume       394.25394
_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 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.16571 0.83429 0.05628 1.00000
  Nd3 Nd 0.83429 0.16571 0.94372 1.00000
  Y1 Y 0.24992 0.75008 0.75057 1.00000
  Y2 Y 0.75008 0.24992 0.24943 1.00000
  Y3 Y 0.58293 0.41707 0.86404 1.00000
  Y4 Y 0.00000 0.00000 0.00000 1.00000
  Y5 Y 0.41707 0.58293 0.13596 1.00000
  Y6 Y 0.91647 0.08353 0.63635 1.00000
  Y7 Y 0.08353 0.91647 0.36365 1.00000
  Y8 Y 0.66632 0.33368 0.55541 1.00000
  Y9 Y 0.33368 0.66632 0.44459 1.00000
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