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Ac4BiIr

Alexandria ALEX

Alex-ID: agm003755327 · Space group: C2/c (#15)

Basic Information

Formula
Ac4BiIr
Alex-ID
agm003755327
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
470.56
ų
Cell a
7.1444
Å
Cell b
8.1026
Å
Cell c
9.2286
Å
α angle
105.50
°
β angle
112.96
°
γ angle
90.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4BiIr
Ac
8.00 · 66.7%
Bi
2.00 · 16.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1191
eV/atom
Formation energy
-0.5140
eV/atom
Corrected total energy
-64.5196
eV
Raw total energy
-64.5196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
10.2799
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_828_spg15

Decomposition

Ac5Bi2Ir Ac2Ir Ac

Computed at

2022-04-18 15:00:52.292963

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: agm003755327).

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 agm003755327
data_agm003755327
_cell_length_a     7.14440
_cell_length_b     8.10263
_cell_length_c     9.22858
_cell_angle_alpha  105.49649
_cell_angle_beta   112.95532
_cell_angle_gamma  90.17480
_cell_volume       470.56341
_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 0.50244 0.04990 0.82104 1.00000
  Ac2 Ac 0.67558 0.45129 0.18122 1.00000
  Ac3 Ac 0.49756 0.95010 0.17896 1.00000
  Ac4 Ac 0.32442 0.54871 0.81878 1.00000
  Ac5 Ac 0.89660 0.84887 0.64706 1.00000
  Ac6 Ac 0.24770 0.65052 0.35215 1.00000
  Ac7 Ac 0.10340 0.15113 0.35294 1.00000
  Ac8 Ac 0.75230 0.34948 0.64785 1.00000
  Bi1 Bi 0.85224 0.75090 0.00117 1.00000
  Bi2 Bi 0.14776 0.24910 0.99883 1.00000
  Ir1 Ir 0.50000 0.00000 0.50000 1.00000
  Ir2 Ir 0.00000 0.50000 0.50000 1.00000
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