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Ac4NiHCl2

Alexandria ALEX

Alex-ID: agm007457424 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Ac4NiHCl2
Alex-ID
agm007457424
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
231.74
ų
Cell a
4.1836
Å
Cell b
7.1320
Å
Cell c
8.1267
Å
α angle
72.89
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4NiHCl2
Ac
4.00 · 50.0%
Ni
1.00 · 12.5%
H
1.00 · 12.5%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1418
eV/atom
Formation energy
-1.0303
eV/atom
Corrected total energy
-36.2078
eV
Raw total energy
-36.2078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6615
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_47_spg10

Decomposition

Ac2Ni AcH2 AcCl3 Ac

Computed at

2024-05-29 08:48:44.844220

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: agm007457424).

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 agm007457424
data_agm007457424
_cell_length_a     4.18357
_cell_length_b     7.13197
_cell_length_c     8.12666
_cell_angle_alpha  72.88626
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       231.73981
_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 0.50000 0.73518 0.28843 1.00000
  Ac2 Ac 0.50000 0.26482 0.71157 1.00000
  Ac3 Ac 0.00000 0.75631 0.70526 1.00000
  Ac4 Ac 0.00000 0.24369 0.29474 1.00000
  Ni1 Ni 0.50000 0.00000 0.50000 1.00000
  H1 H 0.00000 0.50000 0.50000 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
  Cl2 Cl 0.00000 0.00000 0.00000 1.00000
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