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AcH8Pd2Pt3

Alexandria ALEX

Alex-ID: agm006706680 · Space group: Cm (#8)

Basic Information

Formula
AcH8Pd2Pt3
Alex-ID
agm006706680
Elements
4
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
159.34
ų
Cell a
6.1762
Å
Cell b
6.1762
Å
Cell c
5.8064
Å
α angle
68.87
°
β angle
68.87
°
γ angle
51.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcH8Pd2Pt3
Ac
1.00 · 7.1%
H
8.00 · 57.1%
Pd
2.00 · 14.3%
Pt
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1106
eV/atom
Formation energy
-0.2496
eV/atom
Corrected total energy
-62.1711
eV
Raw total energy
-62.1711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4538
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_289_spg1

Decomposition

AcH7Pd5 AcH6Pt H4Pd AcPt5

Computed at

2024-02-25 01:53:51

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: agm006706680).

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 agm006706680
data_agm006706680
_cell_length_a     6.17622
_cell_length_b     6.17622
_cell_length_c     5.80645
_cell_angle_alpha  68.86727
_cell_angle_beta   68.86727
_cell_angle_gamma  51.73844
_cell_volume       159.34200
_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 0.80083 0.80083 0.93853 1.00000
  H1 H 0.17613 0.17613 0.39678 1.00000
  H2 H 0.86887 0.86887 0.42111 1.00000
  H3 H 0.28372 0.28372 0.80837 1.00000
  H4 H 0.30598 0.80146 0.17957 1.00000
  H5 H 0.80146 0.30598 0.17957 1.00000
  H6 H 0.30205 0.71732 0.81627 1.00000
  H7 H 0.71732 0.30205 0.81627 1.00000
  H8 H 0.66118 0.66118 0.45487 1.00000
  Pd1 Pd 0.10216 0.10216 0.93622 1.00000
  Pd2 Pd 0.44774 0.44774 0.60712 1.00000
  Pt1 Pt 0.01958 0.51351 0.44512 1.00000
  Pt2 Pt 0.51351 0.01958 0.44512 1.00000
  Pt3 Pt 0.50348 0.50348 0.05046 1.00000
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