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Ac3NiB7

Alexandria ALEX

Alex-ID: agm005995546 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ac3NiB7
Alex-ID
agm005995546
Elements
3
Sites
22
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
383.61
ų
Cell a
3.9594
Å
Cell b
7.1972
Å
Cell c
14.0955
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3NiB7
Ac
6.00 · 27.3%
Ni
2.00 · 9.1%
B
14.00 · 63.6%

Energy & Stability

Energy above hull
0.2785
eV/atom
Formation energy
-0.1694
eV/atom
Corrected total energy
-133.4293
eV
Raw total energy
-133.4293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0555
eV
DOS at Fermi level
10.5638
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_185_spg11

Decomposition

Ac2Ni AcNi AcB6

Computed at

2023-08-11 20:11:52.688343

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: agm005995546).

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 agm005995546
data_agm005995546
_cell_length_a     3.95940
_cell_length_b     7.19721
_cell_length_c     14.09550
_cell_angle_alpha  89.99953
_cell_angle_beta   89.99981
_cell_angle_gamma  107.24679
_cell_volume       383.61312
_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 0.35316 0.22581 0.44495 1.00000
  Ac2 Ac 0.64684 0.77419 0.55505 1.00000
  Ac3 Ac 0.40842 0.37739 0.74999 1.00000
  Ac4 Ac 0.59158 0.62261 0.25001 1.00000
  Ac5 Ac 0.35318 0.22582 0.05504 1.00000
  Ac6 Ac 0.64682 0.77418 0.94496 1.00000
  Ni1 Ni 0.82205 0.06311 0.25000 1.00000
  Ni2 Ni 0.17795 0.93689 0.75000 1.00000
  B1 B 0.63940 0.86903 0.75000 1.00000
  B2 B 0.36060 0.13097 0.25000 1.00000
  B3 B 0.25130 0.91856 0.31122 1.00000
  B4 B 0.74869 0.08144 0.68878 1.00000
  B5 B 0.74869 0.08144 0.81122 1.00000
  B6 B 0.25131 0.91856 0.18878 1.00000
  B7 B 0.15229 0.76363 0.39740 1.00000
  B8 B 0.84771 0.23637 0.60260 1.00000
  B9 B 0.03309 0.56136 0.45054 1.00000
  B10 B 0.96691 0.43864 0.54946 1.00000
  B11 B 0.96693 0.43865 0.95053 1.00000
  B12 B 0.03307 0.56135 0.04947 1.00000
  B13 B 0.15228 0.76362 0.10261 1.00000
  B14 B 0.84772 0.23638 0.89739 1.00000
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