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Ac3NdY2

Alexandria ALEX

Alex-ID: agm017690457 · Space group: Imma (#74)

Basic Information

Formula
Ac3NdY2
Alex-ID
agm017690457
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
463.93
ų
Cell a
10.0773
Å
Cell b
10.0773
Å
Cell c
10.0773
Å
α angle
148.27
°
β angle
119.05
°
γ angle
70.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3NdY2
Ac
6.00 · 50.0%
Nd
2.00 · 16.7%
Y
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0416
eV/atom
Formation energy
0.0371
eV/atom
Corrected total energy
-59.6028
eV
Raw total energy
-59.6028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
17.9592
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2573_spg12

Decomposition

NdY2 Ac

Computed at

2025-04-14 14:33:36

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: agm017690457).

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 agm017690457
data_agm017690457
_cell_length_a     10.07731
_cell_length_b     10.07731
_cell_length_c     10.07731
_cell_angle_alpha  148.26554
_cell_angle_beta   119.04916
_cell_angle_gamma  70.36330
_cell_volume       463.93395
_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 0.66984 0.66645 0.00339 1.00000
  Ac2 Ac 0.83694 0.33355 0.50339 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  Ac4 Ac 0.33016 0.33355 0.99661 1.00000
  Ac5 Ac 0.50000 0.00000 0.50000 1.00000
  Ac6 Ac 0.16306 0.66645 0.49661 1.00000
  Nd1 Nd 0.58306 0.83306 0.75000 1.00000
  Nd2 Nd 0.41694 0.16694 0.25000 1.00000
  Y1 Y 0.91568 0.16568 0.75000 1.00000
  Y2 Y 0.25070 0.50070 0.75000 1.00000
  Y3 Y 0.08432 0.83432 0.25000 1.00000
  Y4 Y 0.74930 0.49930 0.25000 1.00000
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