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BaNaAcIr

Alexandria ALEX

Alex-ID: agm005200827 · Space group: R3m (#160)

Basic Information

Formula
BaNaAcIr
Alex-ID
agm005200827
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
169.21
ų
Cell a
4.4150
Å
Cell b
4.4172
Å
Cell c
10.3368
Å
α angle
90.00
°
β angle
102.29
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNaAcIr
Ba
1.00 · 25.0%
Na
1.00 · 25.0%
Ac
1.00 · 25.0%
Ir
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0715
eV/atom
Formation energy
-0.2554
eV/atom
Corrected total energy
-17.2330
eV
Raw total energy
-17.2330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5139
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_431_spg160

Decomposition

Ac7Ir5 Ba6Na2Ir Na AcIr

Computed at

2022-07-10 14:45:38.758541

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: agm005200827).

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 agm005200827
data_agm005200827
_cell_length_a     4.41505
_cell_length_b     4.41722
_cell_length_c     10.33682
_cell_angle_alpha  90.00336
_cell_angle_beta   102.28592
_cell_angle_gamma  120.00828
_cell_volume       169.21432
_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 0.52536 0.16048 0.70077 1.00000
  Na1 Na 0.96193 0.37945 0.35612 1.00000
  Ac1 Ac 0.07596 0.93576 0.02732 1.00000
  Ir1 Ir 0.31465 0.55511 0.88545 1.00000
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