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BaAc3Ir

Alexandria ALEX

Alex-ID: agm005753083 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
BaAc3Ir
Alex-ID
agm005753083
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
884.41
ų
Cell a
7.4524
Å
Cell b
10.9068
Å
Cell c
11.0909
Å
α angle
101.17
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAc3Ir
Ba
4.00 · 20.0%
Ac
12.00 · 60.0%
Ir
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0306
eV/atom
Formation energy
-0.3257
eV/atom
Corrected total energy
-98.9498
eV
Raw total energy
-98.9498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0220
eV
DOS at Fermi level
20.7385
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC3_405_spg14

Decomposition

Ac2Ir Ba Ac

Computed at

2023-07-02 21:43:02.995616

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: agm005753083).

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 agm005753083
data_agm005753083
_cell_length_a     7.45235
_cell_length_b     10.90676
_cell_length_c     11.09094
_cell_angle_alpha  101.16712
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00001
_cell_volume       884.41468
_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 0.41258 0.43482 0.31275 1.00000
  Ba2 Ba 0.58742 0.56518 0.68725 1.00000
  Ba3 Ba 0.91258 0.56518 0.18725 1.00000
  Ba4 Ba 0.08742 0.43482 0.81275 1.00000
  Ac1 Ac 0.08459 0.94030 0.32138 1.00000
  Ac2 Ac 0.91541 0.05970 0.67862 1.00000
  Ac3 Ac 0.58459 0.05970 0.17862 1.00000
  Ac4 Ac 0.41541 0.94030 0.82138 1.00000
  Ac5 Ac 0.07610 0.17897 0.06505 1.00000
  Ac6 Ac 0.92390 0.82103 0.93495 1.00000
  Ac7 Ac 0.57610 0.82103 0.43495 1.00000
  Ac8 Ac 0.42390 0.17897 0.56505 1.00000
  Ac9 Ac 0.41469 0.69087 0.05875 1.00000
  Ac10 Ac 0.58531 0.30913 0.94125 1.00000
  Ac11 Ac 0.91469 0.30913 0.44125 1.00000
  Ac12 Ac 0.08531 0.69087 0.55875 1.00000
  Ir1 Ir 0.75419 0.06846 0.93157 1.00000
  Ir2 Ir 0.24581 0.93154 0.06843 1.00000
  Ir3 Ir 0.25419 0.93154 0.56843 1.00000
  Ir4 Ir 0.74581 0.06846 0.43157 1.00000
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