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AcIn(H3Pt)2

Alexandria ALEX

Alex-ID: agm004945936 · Space group: C2/c (#15)

Basic Information

Formula
AcIn(H3Pt)2
Alex-ID
agm004945936
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
261.18
ų
Cell a
6.6917
Å
Cell b
6.6917
Å
Cell c
6.9377
Å
α angle
113.44
°
β angle
113.44
°
γ angle
83.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcIn(H3Pt)2
Ac
2.00 · 10.0%
In
2.00 · 10.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1249
eV/atom
Formation energy
-0.3728
eV/atom
Corrected total energy
-84.4408
eV
Raw total energy
-84.4408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0549
eV
DOS at Fermi level
2.0023
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1100_spg15

Decomposition

AcH6Pt InPt

Computed at

2022-07-23 12:40:29.179543

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: agm004945936).

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 agm004945936
data_agm004945936
_cell_length_a     6.69170
_cell_length_b     6.69170
_cell_length_c     6.93773
_cell_angle_alpha  113.43792
_cell_angle_beta   113.43792
_cell_angle_gamma  83.35948
_cell_volume       261.17909
_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 0.15657 0.84343 0.25000 1.00000
  Ac2 Ac 0.84343 0.15657 0.75000 1.00000
  In1 In 0.56594 0.43406 0.25000 1.00000
  In2 In 0.43406 0.56594 0.75000 1.00000
  H1 H 0.92998 0.26930 0.21202 1.00000
  H2 H 0.73070 0.07002 0.28798 1.00000
  H3 H 0.07002 0.73070 0.78798 1.00000
  H4 H 0.26930 0.92998 0.71202 1.00000
  H5 H 0.20941 0.10171 0.06153 1.00000
  H6 H 0.89829 0.79059 0.43847 1.00000
  H7 H 0.79059 0.89829 0.93847 1.00000
  H8 H 0.10171 0.20941 0.56153 1.00000
  H9 H 0.15343 0.58021 0.43677 1.00000
  H10 H 0.41979 0.84657 0.06323 1.00000
  H11 H 0.84657 0.41979 0.56323 1.00000
  H12 H 0.58021 0.15343 0.93677 1.00000
  Pt1 Pt 0.33929 0.18034 0.74773 1.00000
  Pt2 Pt 0.81966 0.66071 0.75227 1.00000
  Pt3 Pt 0.66071 0.81966 0.25227 1.00000
  Pt4 Pt 0.18034 0.33929 0.24773 1.00000
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