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CaNd3Y8

Alexandria ALEX

Alex-ID: agm006010192 · Space group: I-42m (#121)

Basic Information

Formula
CaNd3Y8
Alex-ID
agm006010192
Elements
3
Sites
12
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
459.38
ų
Cell a
8.6100
Å
Cell b
8.6100
Å
Cell c
8.6100
Å
α angle
92.15
°
β angle
118.77
°
γ angle
118.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNd3Y8
Ca
1.00 · 8.3%
Nd
3.00 · 25.0%
Y
8.00 · 66.7%

Energy & Stability

Energy above hull
0.6539
eV/atom
Formation energy
0.6461
eV/atom
Corrected total energy
-60.2700
eV
Raw total energy
-60.2700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.1436
Total magnetisation
-0.0028
μB

Additional Information

Prototype ID

AB3C8_184_spg121

Decomposition

Nd2Y7 NdY2 Ca

Computed at

2023-09-07 20:17:56.932583

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: agm006010192).

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 agm006010192
data_agm006010192
_cell_length_a     8.60998
_cell_length_b     8.60999
_cell_length_c     8.60998
_cell_angle_alpha  92.14786
_cell_angle_beta   118.76776
_cell_angle_gamma  118.76779
_cell_volume       459.38478
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.75000 0.25000 1.00000
  Nd2 Nd 0.50000 0.25000 0.75000 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  Y1 Y 0.53518 0.31078 0.31078 1.00000
  Y2 Y 0.46482 0.77560 0.77560 1.00000
  Y3 Y 1.00000 0.68922 0.22440 1.00000
  Y4 Y 1.00000 0.22440 0.68922 1.00000
  Y5 Y 0.27252 0.41069 0.41069 1.00000
  Y6 Y 0.72748 0.13817 0.13817 1.00000
  Y7 Y 1.00000 0.58931 0.86183 1.00000
  Y8 Y 1.00000 0.86183 0.58931 1.00000
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