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AcSn2Sb2Pd7

Alexandria ALEX

Alex-ID: agm004592647 · Space group: Cmmm (#65)

Basic Information

Formula
AcSn2Sb2Pd7
Alex-ID
agm004592647
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
247.35
ų
Cell a
4.5361
Å
Cell b
4.5361
Å
Cell c
13.5687
Å
α angle
71.13
°
β angle
71.13
°
γ angle
91.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSn2Sb2Pd7
Ac
1.00 · 8.3%
Sn
2.00 · 16.7%
Sb
2.00 · 16.7%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2498
eV/atom
Formation energy
-0.4262
eV/atom
Corrected total energy
-61.8231
eV
Raw total energy
-61.8231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0060
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_155_spg65

Decomposition

SnPd3 Ac(SbPd)2 SnPd2

Computed at

2022-06-26 03:48:03.153531

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: agm004592647).

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 agm004592647
data_agm004592647
_cell_length_a     4.53611
_cell_length_b     4.53611
_cell_length_c     13.56865
_cell_angle_alpha  71.13090
_cell_angle_beta   71.13090
_cell_angle_gamma  91.44984
_cell_volume       247.34720
_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 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.67479 0.67479 0.32519 1.00000
  Sn2 Sn 0.32521 0.32521 0.67481 1.00000
  Sb1 Sb 0.80838 0.80838 0.69315 1.00000
  Sb2 Sb 0.19162 0.19162 0.30685 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.23442 0.23442 0.49958 1.00000
  Pd3 Pd 0.76558 0.76558 0.50042 1.00000
  Pd4 Pd 0.82080 0.32433 0.17702 1.00000
  Pd5 Pd 0.32433 0.82080 0.17702 1.00000
  Pd6 Pd 0.67567 0.17920 0.82298 1.00000
  Pd7 Pd 0.17920 0.67567 0.82298 1.00000
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