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AcNiH5Pt

Alexandria ALEX

Alex-ID: agm006825872 · Space group: Cmcm (#63)

Basic Information

Formula
AcNiH5Pt
Alex-ID
agm006825872
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
158.91
ų
Cell a
5.0210
Å
Cell b
5.0210
Å
Cell c
6.9826
Å
α angle
90.00
°
β angle
90.00
°
γ angle
115.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcNiH5Pt
Ac
2.00 · 12.5%
Ni
2.00 · 12.5%
H
10.00 · 62.5%
Pt
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1093
eV/atom
Formation energy
-0.4191
eV/atom
Corrected total energy
-71.0640
eV
Raw total energy
-71.0640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1315
eV
DOS at Fermi level
3.5308
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_209_spg15

Decomposition

AcH5Pt AcH6Pt Ac(NiH3)2 AcPt5

Computed at

2024-03-15 19:15:21.173507

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: agm006825872).

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 agm006825872
data_agm006825872
_cell_length_a     5.02097
_cell_length_b     5.02097
_cell_length_c     6.98259
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  115.47905
_cell_volume       158.91146
_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 0.84091 0.15909 0.75000 1.00000
  Ac2 Ac 0.15909 0.84091 0.25000 1.00000
  Ni1 Ni 0.18644 0.81356 0.75000 1.00000
  Ni2 Ni 0.81356 0.18644 0.25000 1.00000
  H1 H 0.39631 0.60369 0.75000 1.00000
  H2 H 0.60369 0.39631 0.25000 1.00000
  H3 H 0.33832 0.11266 0.59337 1.00000
  H4 H 0.66168 0.88734 0.40663 1.00000
  H5 H 0.88734 0.66168 0.90663 1.00000
  H6 H 0.11266 0.33832 0.09337 1.00000
  H7 H 0.33832 0.11266 0.90663 1.00000
  H8 H 0.66168 0.88734 0.09337 1.00000
  H9 H 0.88734 0.66168 0.59337 1.00000
  H10 H 0.11266 0.33832 0.40663 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.50000 1.00000
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