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Ac7BI12

Alexandria ALEX

Alex-ID: agm005776765 · Space group: R-3 (#148)

Basic Information

Formula
Ac7BI12
Alex-ID
agm005776765
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
906.65
ų
Cell a
11.1746
Å
Cell b
10.3712
Å
Cell c
10.3712
Å
α angle
107.85
°
β angle
111.05
°
γ angle
111.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac7BI12
Ac
7.00 · 35.0%
B
1.00 · 5.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0318
eV/atom
Formation energy
-1.2553
eV/atom
Corrected total energy
-79.1438
eV
Raw total energy
-79.1438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
9.5247
Total magnetisation
1.8705
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

AcB6 Ac AcI3

Computed at

2023-07-15 12:06:36.490548

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: agm005776765).

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 agm005776765
data_agm005776765
_cell_length_a     11.17461
_cell_length_b     10.37115
_cell_length_c     10.37116
_cell_angle_alpha  107.84901
_cell_angle_beta   111.04842
_cell_angle_gamma  111.04841
_cell_volume       906.64754
_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 0.10814 0.80085 0.07196 1.00000
  Ac2 Ac 0.96381 0.07196 0.27110 1.00000
  Ac3 Ac 0.69271 0.72890 0.80085 1.00000
  Ac4 Ac 0.50000 0.00000 0.00000 1.00000
  Ac5 Ac 0.30729 0.27110 0.19915 1.00000
  Ac6 Ac 0.03619 0.92804 0.72890 1.00000
  Ac7 Ac 0.89186 0.19915 0.92804 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  I1 I 0.22728 0.54148 0.14976 1.00000
  I2 I 0.92248 0.14976 0.60828 1.00000
  I3 I 0.60571 0.75976 0.08623 1.00000
  I4 I 0.48052 0.08623 0.32647 1.00000
  I5 I 0.31420 0.39172 0.54148 1.00000
  I6 I 0.15404 0.67353 0.75976 1.00000
  I7 I 0.84596 0.32647 0.24024 1.00000
  I8 I 0.68580 0.60828 0.45852 1.00000
  I9 I 0.51948 0.91377 0.67353 1.00000
  I10 I 0.39429 0.24024 0.91377 1.00000
  I11 I 0.07752 0.85024 0.39172 1.00000
  I12 I 0.77272 0.45852 0.85024 1.00000
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