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Ac2Sn2Pd

Alexandria ALEX

Alex-ID: agm014367773 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Sn2Pd
Alex-ID
agm014367773
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.55
ų
Cell a
6.4804
Å
Cell b
6.4804
Å
Cell c
12.4352
Å
α angle
63.75
°
β angle
63.75
°
γ angle
42.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Sn2Pd
Ac
4.00 · 40.0%
Sn
4.00 · 40.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-0.7991
eV/atom
Corrected total energy
-50.8217
eV
Raw total energy
-50.8217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0720
eV
DOS at Fermi level
4.6627
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_33_spg12

Decomposition

AcSnPd AcSn

Computed at

2024-11-13 09:56:26.397603

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: agm014367773).

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 agm014367773
data_agm014367773
_cell_length_a     6.48036
_cell_length_b     6.48036
_cell_length_c     12.43515
_cell_angle_alpha  63.74817
_cell_angle_beta   63.74817
_cell_angle_gamma  42.68054
_cell_volume       311.55164
_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 0.70366 0.70366 0.85575 1.00000
  Ac2 Ac 0.91184 0.91184 0.39136 1.00000
  Ac3 Ac 0.29634 0.29634 0.14425 1.00000
  Ac4 Ac 0.08816 0.08816 0.60864 1.00000
  Sn1 Sn 0.04367 0.04367 0.08947 1.00000
  Sn2 Sn 0.63024 0.63024 0.38277 1.00000
  Sn3 Sn 0.95633 0.95633 0.91053 1.00000
  Sn4 Sn 0.36976 0.36976 0.61723 1.00000
  Pd1 Pd 0.56830 0.56830 0.19108 1.00000
  Pd2 Pd 0.43170 0.43170 0.80892 1.00000
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