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BaAcNiIr

Alexandria ALEX

Alex-ID: agm005189872 · Space group: R3m (#160)

Basic Information

Formula
BaAcNiIr
Alex-ID
agm005189872
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
131.40
ų
Cell a
4.3330
Å
Cell b
4.3330
Å
Cell c
8.4584
Å
α angle
90.06
°
β angle
104.78
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAcNiIr
Ba
1.00 · 25.0%
Ac
1.00 · 25.0%
Ni
1.00 · 25.0%
Ir
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0407
eV/atom
Formation energy
-0.3292
eV/atom
Corrected total energy
-21.9927
eV
Raw total energy
-21.9927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1103
eV
DOS at Fermi level
3.0558
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_431_spg160

Decomposition

Ac3(Ni2Ir)2 AcNiIr Ba6Ir Ac2Ir

Computed at

2022-07-10 15:03:58.695878

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: agm005189872).

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 agm005189872
data_agm005189872
_cell_length_a     4.33297
_cell_length_b     4.33297
_cell_length_c     8.45840
_cell_angle_alpha  90.06146
_cell_angle_beta   104.77602
_cell_angle_gamma  120.00263
_cell_volume       131.39860
_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
  Ba1 Ba 0.34648 0.03849 0.38497 1.00000
  Ac1 Ac 0.01586 0.87196 0.88782 1.00000
  Ni1 Ni 0.49993 0.61449 0.11441 1.00000
  Ir1 Ir 0.82985 0.27949 0.10934 1.00000
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