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AcSn2Pt

Alexandria ALEX

Alex-ID: agm014233474 · Space group: Pnma (#62)

Basic Information

Formula
AcSn2Pt
Alex-ID
agm014233474
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
432.84
ų
Cell a
4.6992
Å
Cell b
7.7356
Å
Cell c
11.9073
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSn2Pt
Ac
4.00 · 25.0%
Sn
8.00 · 50.0%
Pt
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
-0.8165
eV/atom
Corrected total energy
-85.8719
eV
Raw total energy
-85.8719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1156
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8835_spg33

Decomposition

AcSn2Pt

Computed at

2024-11-09 01:26:38.252264

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: agm014233474).

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 agm014233474
data_agm014233474
_cell_length_a     4.69917
_cell_length_b     7.73563
_cell_length_c     11.90730
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       432.84278
_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 0.25000 0.68879 0.64135 1.00000
  Ac2 Ac 0.75000 0.81121 0.14135 1.00000
  Ac3 Ac 0.75000 0.31121 0.35865 1.00000
  Ac4 Ac 0.25000 0.18879 0.85865 1.00000
  Sn1 Sn 0.25000 0.14348 0.56173 1.00000
  Sn2 Sn 0.75000 0.35652 0.06173 1.00000
  Sn3 Sn 0.75000 0.85652 0.43827 1.00000
  Sn4 Sn 0.25000 0.64348 0.93827 1.00000
  Sn5 Sn 0.25000 0.64148 0.35113 1.00000
  Sn6 Sn 0.75000 0.85852 0.85113 1.00000
  Sn7 Sn 0.75000 0.35852 0.64887 1.00000
  Sn8 Sn 0.25000 0.14148 0.14887 1.00000
  Pt1 Pt 0.25000 0.00368 0.35295 1.00000
  Pt2 Pt 0.75000 0.49632 0.85295 1.00000
  Pt3 Pt 0.75000 0.99632 0.64705 1.00000
  Pt4 Pt 0.25000 0.50368 0.14705 1.00000
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