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AcGaNiH2

Alexandria ALEX

Alex-ID: agm005008917 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
AcGaNiH2
Alex-ID
agm005008917
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
145.26
ų
Cell a
4.1042
Å
Cell b
6.1094
Å
Cell c
6.1507
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcGaNiH2
Ac
2.00 · 20.0%
Ga
2.00 · 20.0%
Ni
2.00 · 20.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1382
eV/atom
Formation energy
-0.4412
eV/atom
Corrected total energy
-43.2139
eV
Raw total energy
-43.2139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
5.2949
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABCD2_1673_spg63

Decomposition

AcH3 AcGa3Ni2 AcGa4Ni9 Ac4H9

Computed at

2022-07-04 07:28:43.970158

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: agm005008917).

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 agm005008917
data_agm005008917
_cell_length_a     4.10418
_cell_length_b     6.10940
_cell_length_c     6.15071
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.62671
_cell_volume       145.26341
_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 0.69895 0.39790 0.75000 1.00000
  Ac2 Ac 0.30105 0.60210 0.25000 1.00000
  Ga1 Ga 0.42776 0.85553 0.75000 1.00000
  Ga2 Ga 0.57224 0.14447 0.25000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  H1 H 0.13770 0.27539 0.96328 1.00000
  H2 H 0.86230 0.72461 0.03672 1.00000
  H3 H 0.13770 0.27539 0.53672 1.00000
  H4 H 0.86230 0.72461 0.46328 1.00000
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