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AcZnSbPd6

Alexandria ALEX

Alex-ID: agm005073783 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
AcZnSbPd6
Alex-ID
agm005073783
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
386.04
ų
Cell a
7.1063
Å
Cell b
9.7324
Å
Cell c
8.2135
Å
α angle
126.33
°
β angle
115.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcZnSbPd6
Ac
2.00 · 11.1%
Zn
2.00 · 11.1%
Sb
2.00 · 11.1%
Pd
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3696
eV/atom
Formation energy
-0.2743
eV/atom
Corrected total energy
-86.2690
eV
Raw total energy
-86.2690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0350
eV
DOS at Fermi level
9.6287
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_135_spg74

Decomposition

Sb3Pd8 Ac2(SbPd3)3 Zn3Pd5 Ac4SbPd12

Computed at

2022-08-10 03:53:00.443191

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: agm005073783).

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 agm005073783
data_agm005073783
_cell_length_a     7.10629
_cell_length_b     9.73236
_cell_length_c     8.21346
_cell_angle_alpha  126.33208
_cell_angle_beta   115.63267
_cell_angle_gamma  90.00000
_cell_volume       386.04188
_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 0.84119 0.59119 0.68238 1.00000
  Ac2 Ac 0.15881 0.40881 0.31762 1.00000
  Zn1 Zn 0.50000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.42349 0.67349 0.84698 1.00000
  Pd2 Pd 0.90540 0.15540 0.81080 1.00000
  Pd3 Pd 0.92846 0.11464 0.25998 1.00000
  Pd4 Pd 0.33151 0.64534 0.25998 1.00000
  Pd5 Pd 0.33151 0.11464 0.25998 1.00000
  Pd6 Pd 0.92846 0.64534 0.25998 1.00000
  Pd7 Pd 0.57651 0.32651 0.15302 1.00000
  Pd8 Pd 0.09460 0.84460 0.18920 1.00000
  Pd9 Pd 0.07154 0.88536 0.74002 1.00000
  Pd10 Pd 0.66849 0.35466 0.74002 1.00000
  Pd11 Pd 0.66849 0.88536 0.74002 1.00000
  Pd12 Pd 0.07154 0.35466 0.74002 1.00000
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