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Ac2Si2BIr2

Alexandria ALEX

Alex-ID: agm004544693 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Si2BIr2
Alex-ID
agm004544693
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
147.85
ų
Cell a
4.2471
Å
Cell b
6.2057
Å
Cell c
6.4779
Å
α angle
72.09
°
β angle
70.86
°
γ angle
69.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Si2BIr2
Ac
2.00 · 28.6%
Si
2.00 · 28.6%
B
1.00 · 14.3%
Ir
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0717
eV/atom
Formation energy
-0.8104
eV/atom
Corrected total energy
-49.1349
eV
Raw total energy
-49.1349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3356
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_69_spg12

Decomposition

Ac(SiIr)2 AcB6 AcSiIr

Computed at

2022-06-22 00:00:01.337072

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: agm004544693).

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 agm004544693
data_agm004544693
_cell_length_a     4.24709
_cell_length_b     6.20575
_cell_length_c     6.47789
_cell_angle_alpha  72.09096
_cell_angle_beta   70.86384
_cell_angle_gamma  69.98965
_cell_volume       147.84712
_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 0.56297 0.19149 0.68257 1.00000
  Ac2 Ac 0.43703 0.80851 0.31743 1.00000
  Si1 Si 0.18857 0.36892 0.25394 1.00000
  Si2 Si 0.81143 0.63108 0.74606 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.19484 0.68784 0.92248 1.00000
  Ir2 Ir 0.80516 0.31216 0.07752 1.00000
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