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AcNd3Y

Alexandria ALEX

Alex-ID: agm003705293 · Space group: C2/m (#12)

Basic Information

Formula
AcNd3Y
Alex-ID
agm003705293
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
364.77
ų
Cell a
5.2725
Å
Cell b
7.4324
Å
Cell c
9.8477
Å
α angle
79.24
°
β angle
105.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcNd3Y
Ac
2.00 · 20.0%
Nd
6.00 · 60.0%
Y
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0344
eV/atom
Formation energy
0.0317
eV/atom
Corrected total energy
-49.4599
eV
Raw total energy
-49.4599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0224
eV
DOS at Fermi level
16.0051
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4855_spg12

Decomposition

NdY2 Ac Nd

Computed at

2022-04-18 03:56:17.354065

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: agm003705293).

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 agm003705293
data_agm003705293
_cell_length_a     5.27249
_cell_length_b     7.43236
_cell_length_c     9.84769
_cell_angle_alpha  79.23960
_cell_angle_beta   105.52757
_cell_angle_gamma  90.00000
_cell_volume       364.77002
_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 0.80241 0.84451 0.60481 1.00000
  Ac2 Ac 0.19759 0.15549 0.39519 1.00000
  Nd1 Nd 0.00224 0.74566 0.00448 1.00000
  Nd2 Nd 0.99776 0.25434 0.99552 1.00000
  Nd3 Nd 0.40313 0.04998 0.80626 1.00000
  Nd4 Nd 0.59687 0.95002 0.19374 1.00000
  Nd5 Nd 0.19775 0.64992 0.39549 1.00000
  Nd6 Nd 0.80225 0.35008 0.60451 1.00000
  Y1 Y 0.59749 0.45519 0.19497 1.00000
  Y2 Y 0.40251 0.54481 0.80503 1.00000
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