Navigation

HEAS Data Platform · Materials Science Database

AcSn2P2Pd7

Alexandria ALEX

Alex-ID: agm004592669 · Space group: C2/m (#12)

Basic Information

Formula
AcSn2P2Pd7
Alex-ID
agm004592669
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
232.91
ų
Cell a
4.4610
Å
Cell b
4.4610
Å
Cell c
11.7416
Å
α angle
88.67
°
β angle
88.67
°
γ angle
85.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSn2P2Pd7
Ac
1.00 · 8.3%
Sn
2.00 · 16.7%
P
2.00 · 16.7%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1091
eV/atom
Formation energy
-0.5999
eV/atom
Corrected total energy
-66.4820
eV
Raw total energy
-66.4820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4480
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_167_spg12

Decomposition

SnPPd5 AcPPd SnPd

Computed at

2022-06-26 04:18:22.109087

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: agm004592669).

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 agm004592669
data_agm004592669
_cell_length_a     4.46097
_cell_length_b     4.46097
_cell_length_c     11.74160
_cell_angle_alpha  88.66635
_cell_angle_beta   88.66635
_cell_angle_gamma  85.79677
_cell_volume       232.91421
_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 0.84657 0.84657 0.39572 1.00000
  Sn2 Sn 0.15343 0.15343 0.60428 1.00000
  P1 P 0.64202 0.64202 0.81742 1.00000
  P2 P 0.35798 0.35798 0.18258 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.35943 0.35943 0.40654 1.00000
  Pd3 Pd 0.64057 0.64057 0.59346 1.00000
  Pd4 Pd 0.85673 0.35581 0.25219 1.00000
  Pd5 Pd 0.35581 0.85673 0.25219 1.00000
  Pd6 Pd 0.64419 0.14327 0.74781 1.00000
  Pd7 Pd 0.14327 0.64419 0.74781 1.00000
Get direct link