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AcInH6Pt

Alexandria ALEX

Alex-ID: agm006945892 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
AcInH6Pt
Alex-ID
agm006945892
Elements
4
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
117.47
ų
Cell a
5.4982
Å
Cell b
5.4982
Å
Cell c
4.6905
Å
α angle
83.34
°
β angle
83.34
°
γ angle
56.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcInH6Pt
Ac
1.00 · 11.1%
In
1.00 · 11.1%
H
6.00 · 66.7%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1823
eV/atom
Formation energy
-0.2653
eV/atom
Corrected total energy
-34.7918
eV
Raw total energy
-34.7918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1466
eV
DOS at Fermi level
1.5544
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_124_spg1

Decomposition

AcH3 In2Pt InH2 AcH6Pt

Computed at

2024-01-28 00:35:51.895741

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: agm006945892).

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 agm006945892
data_agm006945892
_cell_length_a     5.49823
_cell_length_b     5.49823
_cell_length_c     4.69048
_cell_angle_alpha  83.33851
_cell_angle_beta   83.33851
_cell_angle_gamma  56.69522
_cell_volume       117.47331
_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 0.98549 0.98549 0.79354 1.00000
  In1 In 0.28569 0.28569 0.18217 1.00000
  H1 H 0.38781 0.84042 0.36103 1.00000
  H2 H 0.49811 0.96947 0.79405 1.00000
  H3 H 0.96947 0.49811 0.79405 1.00000
  H4 H 0.51809 0.51809 0.77734 1.00000
  H5 H 0.84042 0.38781 0.36103 1.00000
  H6 H 0.83843 0.83843 0.36110 1.00000
  Pt1 Pt 0.67673 0.67673 0.57533 1.00000
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