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Ca(AcI2)4

Alexandria ALEX

Alex-ID: agm097963232 · Space group: P-3m1 (#164)

Basic Information

Formula
Ca(AcI2)4
Alex-ID
agm097963232
Elements
3
Sites
13
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
543.80
ų
Cell a
8.9596
Å
Cell b
8.3711
Å
Cell c
8.3714
Å
α angle
60.01
°
β angle
89.98
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(AcI2)4
Ca
1.00 · 7.7%
Ac
4.00 · 30.8%
I
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0619
eV/atom
Formation energy
-1.2791
eV/atom
Corrected total energy
-47.4648
eV
Raw total energy
-47.4648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
5.6886
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_84_spg12

Decomposition

AcI3 Ac CaI2

Computed at

2025-06-07 06:12:19

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: agm097963232).

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 agm097963232
data_agm097963232
_cell_length_a     8.95962
_cell_length_b     8.37106
_cell_length_c     8.37135
_cell_angle_alpha  60.00964
_cell_angle_beta   89.97582
_cell_angle_gamma  89.98150
_cell_volume       543.79953
_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
  Ca1 Ca 0.50001 0.99995 0.00005 1.00000
  Ac1 Ac 0.99997 0.99998 0.00001 1.00000
  Ac2 Ac 0.00005 0.49996 0.00003 1.00000
  Ac3 Ac 0.00002 0.49993 0.50001 1.00000
  Ac4 Ac 0.99996 0.00004 0.49998 1.00000
  I1 I 0.27675 0.83272 0.83248 1.00000
  I2 I 0.27673 0.33457 0.83250 1.00000
  I3 I 0.26525 0.33325 0.33317 1.00000
  I4 I 0.27666 0.83261 0.33455 1.00000
  I5 I 0.72325 0.16748 0.66541 1.00000
  I6 I 0.73485 0.66672 0.66687 1.00000
  I7 I 0.72331 0.66536 0.16754 1.00000
  I8 I 0.72319 0.16743 0.16741 1.00000
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