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AcH6IrPt2

Alexandria ALEX

Alex-ID: agm004969748 · Space group: C2/m (#12)

Basic Information

Formula
AcH6IrPt2
Alex-ID
agm004969748
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
107.96
ų
Cell a
4.7789
Å
Cell b
5.1166
Å
Cell c
5.7984
Å
α angle
94.21
°
β angle
114.27
°
γ angle
117.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcH6IrPt2
Ac
1.00 · 10.0%
H
6.00 · 60.0%
Ir
1.00 · 10.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1142
eV/atom
Formation energy
-0.3942
eV/atom
Corrected total energy
-48.5259
eV
Raw total energy
-48.5259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0220
eV
DOS at Fermi level
2.0205
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1055_spg166

Decomposition

AcH6Ir Pt

Computed at

2022-07-23 12:28:06.206001

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: agm004969748).

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 agm004969748
data_agm004969748
_cell_length_a     4.77889
_cell_length_b     5.11658
_cell_length_c     5.79840
_cell_angle_alpha  94.20555
_cell_angle_beta   114.27029
_cell_angle_gamma  117.81344
_cell_volume       107.96046
_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 0.99657 0.49777 0.48025 1.00000
  H1 H 0.67267 0.05189 0.72597 1.00000
  H2 H 0.32048 0.94367 0.23455 1.00000
  H3 H 0.87254 0.94364 0.23475 1.00000
  H4 H 0.30752 0.36423 0.23615 1.00000
  H5 H 0.68559 0.63128 0.72434 1.00000
  H6 H 0.12056 0.05188 0.72574 1.00000
  Ir1 Ir 0.99657 0.99778 0.98026 1.00000
  Pt1 Pt 0.40752 0.68520 0.11450 1.00000
  Pt2 Pt 0.58558 0.31032 0.84601 1.00000
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