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AcNdPd3

Alexandria ALEX

Alex-ID: agm003729326 · Space group: Cmcm (#63)

Basic Information

Formula
AcNdPd3
Alex-ID
agm003729326
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
247.28
ų
Cell a
4.4535
Å
Cell b
4.0401
Å
Cell c
13.8908
Å
α angle
98.36
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcNdPd3
Ac
2.00 · 20.0%
Nd
2.00 · 20.0%
Pd
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
-0.7966
eV/atom
Corrected total energy
-56.8848
eV
Raw total energy
-56.8848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0277
eV
DOS at Fermi level
6.8463
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_312_spg63

Decomposition

Ac3Pd5 NdPd Nd3Pd5

Computed at

2022-04-16 12:33:49.125878

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: agm003729326).

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 agm003729326
data_agm003729326
_cell_length_a     4.45351
_cell_length_b     4.04013
_cell_length_c     13.89078
_cell_angle_alpha  98.36189
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       247.27681
_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 0.25000 0.07284 0.14567 1.00000
  Ac2 Ac 0.75000 0.92716 0.85433 1.00000
  Nd1 Nd 0.25000 0.79517 0.59034 1.00000
  Nd2 Nd 0.75000 0.20483 0.40966 1.00000
  Pd1 Pd 0.25000 0.37507 0.75014 1.00000
  Pd2 Pd 0.75000 0.62493 0.24986 1.00000
  Pd3 Pd 0.25000 0.47257 0.94514 1.00000
  Pd4 Pd 0.75000 0.52743 0.05486 1.00000
  Pd5 Pd 0.75000 0.31409 0.62818 1.00000
  Pd6 Pd 0.25000 0.68591 0.37182 1.00000
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