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Ac2Nd6Pd

Alexandria ALEX

Alex-ID: agm097314902 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ac2Nd6Pd
Alex-ID
agm097314902
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
335.76
ų
Cell a
5.6012
Å
Cell b
5.6012
Å
Cell c
10.7019
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Nd6Pd
Ac
2.00 · 22.2%
Nd
6.00 · 66.7%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1306
eV/atom
Formation energy
-0.0562
eV/atom
Corrected total energy
-42.5500
eV
Raw total energy
-42.5500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
17.1674
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

Nd7Pd3 Ac7Pd3 Nd

Computed at

2025-04-07 05:10:59

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: agm097314902).

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 agm097314902
data_agm097314902
_cell_length_a     5.60123
_cell_length_b     5.60123
_cell_length_c     10.70188
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       335.75873
_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 0.50000 0.74534 1.00000
  Ac2 Ac 0.50000 0.50000 0.25466 1.00000
  Nd1 Nd 0.00000 0.00000 0.72414 1.00000
  Nd2 Nd 0.00000 0.00000 0.27586 1.00000
  Nd3 Nd 0.50000 0.00000 0.00000 1.00000
  Nd4 Nd 0.50000 0.00000 0.50000 1.00000
  Nd5 Nd 0.00000 0.50000 0.00000 1.00000
  Nd6 Nd 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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