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Ac3(In2Pt)2

Alexandria ALEX

Alex-ID: agm005673595 · Space group: C2/m (#12)

Basic Information

Formula
Ac3(In2Pt)2
Alex-ID
agm005673595
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
254.32
ų
Cell a
4.6976
Å
Cell b
6.5534
Å
Cell c
9.4381
Å
α angle
71.57
°
β angle
75.59
°
γ angle
69.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(In2Pt)2
Ac
3.00 · 33.3%
In
4.00 · 44.4%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
-0.7205
eV/atom
Corrected total energy
-42.0649
eV
Raw total energy
-42.0649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6887
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_272_spg12

Decomposition

AcIn2 AcInPt

Computed at

2023-06-27 05:35:49.686884

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: agm005673595).

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 agm005673595
data_agm005673595
_cell_length_a     4.69765
_cell_length_b     6.55343
_cell_length_c     9.43815
_cell_angle_alpha  71.57390
_cell_angle_beta   75.58965
_cell_angle_gamma  68.99734
_cell_volume       254.31641
_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 0.31181 0.74562 0.63076 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  Ac3 Ac 0.68819 0.25438 0.36924 1.00000
  In1 In 0.25340 0.40321 0.08999 1.00000
  In2 In 0.74660 0.59679 0.91001 1.00000
  In3 In 0.01363 0.32209 0.65065 1.00000
  In4 In 0.98637 0.67791 0.34936 1.00000
  Pt1 Pt 0.39037 0.94866 0.27059 1.00000
  Pt2 Pt 0.60963 0.05134 0.72941 1.00000
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