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Ac3In8Pt3

Alexandria ALEX

Alex-ID: agm005685894 · Space group: C2/m (#12)

Basic Information

Formula
Ac3In8Pt3
Alex-ID
agm005685894
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
355.24
ų
Cell a
4.9064
Å
Cell b
9.1393
Å
Cell c
9.1331
Å
α angle
66.32
°
β angle
74.42
°
γ angle
74.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3In8Pt3
Ac
3.00 · 21.4%
In
8.00 · 57.1%
Pt
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0742
eV/atom
Formation energy
-0.5560
eV/atom
Corrected total energy
-60.5311
eV
Raw total energy
-60.5311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0645
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

AcIn4Pt AcInPt

Computed at

2023-06-29 10:18:40.760230

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: agm005685894).

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 agm005685894
data_agm005685894
_cell_length_a     4.90641
_cell_length_b     9.13925
_cell_length_c     9.13311
_cell_angle_alpha  66.32227
_cell_angle_beta   74.41870
_cell_angle_gamma  74.42943
_cell_volume       355.24435
_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 0.28438 0.71147 0.71978 1.00000
  Ac2 Ac 0.71562 0.28853 0.28022 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  In1 In 0.13735 0.15963 0.56568 1.00000
  In2 In 0.86265 0.84037 0.43432 1.00000
  In3 In 0.85000 0.43436 0.86564 1.00000
  In4 In 0.15000 0.56564 0.13436 1.00000
  In5 In 0.50616 0.66168 0.32601 1.00000
  In6 In 0.49384 0.33832 0.67399 1.00000
  In7 In 0.34727 0.02502 0.28044 1.00000
  In8 In 0.65273 0.97498 0.71956 1.00000
  Pt1 Pt 0.00000 0.50000 0.50000 1.00000
  Pt2 Pt 0.65033 0.70287 0.99647 1.00000
  Pt3 Pt 0.34967 0.29713 0.00353 1.00000
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