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Ac3Nd3Y8

Alexandria ALEX

Alex-ID: agm005690054 · Space group: Immm (#71)

Basic Information

Formula
Ac3Nd3Y8
Alex-ID
agm005690054
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
520.39
ų
Cell a
5.7425
Å
Cell b
10.5137
Å
Cell c
10.5137
Å
α angle
59.74
°
β angle
74.15
°
γ angle
74.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Nd3Y8
Ac
3.00 · 21.4%
Nd
3.00 · 21.4%
Y
8.00 · 57.1%

Energy & Stability

Energy above hull
0.3410
eV/atom
Formation energy
0.3344
eV/atom
Corrected total energy
-73.6649
eV
Raw total energy
-73.6649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
19.8936
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_60_spg71

Decomposition

Nd2Y7 NdY2 Ac

Computed at

2023-06-29 11:49:14.528690

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: agm005690054).

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 agm005690054
data_agm005690054
_cell_length_a     5.74247
_cell_length_b     10.51372
_cell_length_c     10.51372
_cell_angle_alpha  59.74233
_cell_angle_beta   74.15155
_cell_angle_gamma  74.15155
_cell_volume       520.38753
_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
  Ac1 Ac 0.50000 0.00000 0.00000 1.00000
  Ac2 Ac 0.00000 0.75324 0.24676 1.00000
  Ac3 Ac 1.00000 0.24676 0.75324 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.81684 0.18316 0.18316 1.00000
  Nd3 Nd 0.18316 0.81684 0.81684 1.00000
  Y1 Y 0.63049 0.11622 0.62279 1.00000
  Y2 Y 0.36951 0.88378 0.37721 1.00000
  Y3 Y 0.63049 0.62279 0.11622 1.00000
  Y4 Y 0.36951 0.37721 0.88378 1.00000
  Y5 Y 0.80696 0.84486 0.54122 1.00000
  Y6 Y 0.19304 0.15514 0.45878 1.00000
  Y7 Y 0.80696 0.54122 0.84486 1.00000
  Y8 Y 0.19304 0.45878 0.15514 1.00000
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