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Ac2SnHPd6

Alexandria ALEX

Alex-ID: agm004928985 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ac2SnHPd6
Alex-ID
agm004928985
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
196.82
ų
Cell a
5.9861
Å
Cell b
7.2480
Å
Cell c
5.9827
Å
α angle
65.29
°
β angle
59.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2SnHPd6
Ac
2.00 · 20.0%
Sn
1.00 · 10.0%
H
1.00 · 10.0%
Pd
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0610
eV/atom
Formation energy
-0.6866
eV/atom
Corrected total energy
-53.4821
eV
Raw total energy
-53.4821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6064
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_455_spg166

Decomposition

Ac4SnPd12 Ac2(SnPd3)3 Ac(SnPd)2 AcH4Pd

Computed at

2022-07-23 18:10:24.822824

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: agm004928985).

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 agm004928985
data_agm004928985
_cell_length_a     5.98613
_cell_length_b     7.24804
_cell_length_c     5.98275
_cell_angle_alpha  65.28800
_cell_angle_beta   59.98101
_cell_angle_gamma  90.00280
_cell_volume       196.82109
_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 0.76686 0.29729 0.46636 1.00000
  Ac2 Ac 0.23315 0.70271 0.53363 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  H1 H 1.00000 1.00000 0.00000 1.00000
  Pd1 Pd 0.22315 0.17666 0.55381 1.00000
  Pd2 Pd 0.77527 0.81896 0.96011 1.00000
  Pd3 Pd 0.26449 0.81886 0.96018 1.00000
  Pd4 Pd 0.73551 0.18114 0.03983 1.00000
  Pd5 Pd 0.22473 0.18103 0.03989 1.00000
  Pd6 Pd 0.77685 0.82334 0.44619 1.00000
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