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AcNdY3

Alexandria ALEX

Alex-ID: agm003707553 · Space group: Ama2 (#40)

Basic Information

Formula
AcNdY3
Alex-ID
agm003707553
Elements
3
Sites
10
Space group
Ama2 (#40)
Crystal system
orthorhombic
Volume
366.40
ų
Cell a
6.0486
Å
Cell b
6.0486
Å
Cell c
10.5778
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcNdY3
Ac
2.00 · 20.0%
Nd
2.00 · 20.0%
Y
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2523
eV/atom
Formation energy
0.2458
eV/atom
Corrected total energy
-54.0824
eV
Raw total energy
-54.0824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
18.4595
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6302_spg40

Decomposition

Nd2Y7 NdY2 Ac

Computed at

2022-04-18 03:30:32.165749

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: agm003707553).

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 agm003707553
data_agm003707553
_cell_length_a     6.04858
_cell_length_b     6.04858
_cell_length_c     10.57783
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.77377
_cell_volume       366.40454
_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 0.81798 0.44483 0.75000 1.00000
  Ac2 Ac 0.44483 0.81798 0.25000 1.00000
  Nd1 Nd 0.91822 0.91822 0.00000 1.00000
  Nd2 Nd 0.91822 0.91822 0.50000 1.00000
  Y1 Y 0.59228 0.29988 0.06584 1.00000
  Y2 Y 0.59228 0.29988 0.43416 1.00000
  Y3 Y 0.27960 0.06892 0.75000 1.00000
  Y4 Y 0.29988 0.59228 0.56584 1.00000
  Y5 Y 0.29988 0.59228 0.93416 1.00000
  Y6 Y 0.06892 0.27960 0.25000 1.00000
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