Navigation

HEAS Data Platform · Materials Science Database

Ac5Ni2H

Alexandria ALEX

Alex-ID: agm006409174 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ac5Ni2H
Alex-ID
agm006409174
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
528.12
ų
Cell a
7.0307
Å
Cell b
7.0307
Å
Cell c
14.3537
Å
α angle
90.00
°
β angle
90.00
°
γ angle
131.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Ni2H
Ac
10.00 · 62.5%
Ni
4.00 · 25.0%
H
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1625
eV/atom
Formation energy
-0.1051
eV/atom
Corrected total energy
-72.3805
eV
Raw total energy
-72.3805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
17.2674
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_408_spg63

Decomposition

Ac2Ni Ac AcH2

Computed at

2024-03-01 23:52:14.857514

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: agm006409174).

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 agm006409174
data_agm006409174
_cell_length_a     7.03067
_cell_length_b     7.03067
_cell_length_c     14.35370
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  131.89700
_cell_volume       528.11928
_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 0.56062 0.43938 0.38210 1.00000
  Ac2 Ac 0.56062 0.43938 0.11790 1.00000
  Ac3 Ac 0.14568 0.85432 0.92940 1.00000
  Ac4 Ac 0.14568 0.85432 0.57060 1.00000
  Ac5 Ac 0.76309 0.23691 0.75000 1.00000
  Ac6 Ac 0.23691 0.76309 0.25000 1.00000
  Ac7 Ac 0.85432 0.14568 0.07060 1.00000
  Ac8 Ac 0.85432 0.14568 0.42940 1.00000
  Ac9 Ac 0.43938 0.56062 0.61790 1.00000
  Ac10 Ac 0.43938 0.56062 0.88210 1.00000
  Ni1 Ni 0.66784 0.33216 0.93509 1.00000
  Ni2 Ni 0.66784 0.33216 0.56491 1.00000
  Ni3 Ni 0.33216 0.66784 0.06491 1.00000
  Ni4 Ni 0.33216 0.66784 0.43509 1.00000
  H1 H 0.71770 0.28230 0.25000 1.00000
  H2 H 0.28230 0.71770 0.75000 1.00000
Get direct link