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Ac(TbI4)2

Alexandria ALEX

Alex-ID: agm003523944 · Space group: C2/m (#12)

Basic Information

Formula
Ac(TbI4)2
Alex-ID
agm003523944
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
629.10
ų
Cell a
7.5888
Å
Cell b
9.8233
Å
Cell c
9.8233
Å
α angle
59.23
°
β angle
89.14
°
γ angle
89.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(TbI4)2
Ac
1.00 · 9.1%
Tb
2.00 · 18.2%
I
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1798
eV/atom
Formation energy
-1.2466
eV/atom
Corrected total energy
-39.4866
eV
Raw total energy
-39.4866
eV

Electronic Structure

Indirect band gap
0.3166
eV
Direct band gap
0.5597
eV
DOS at Fermi level
0.7411
Total magnetisation
1.0417
μB

Additional Information

Prototype ID

AB2C8_303_spg12

Decomposition

TbI3 Tb AcI3

Computed at

2022-04-25 17:29:19.035821

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: agm003523944).

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 agm003523944
data_agm003523944
_cell_length_a     7.58879
_cell_length_b     9.82334
_cell_length_c     9.82334
_cell_angle_alpha  59.22713
_cell_angle_beta   89.13923
_cell_angle_gamma  89.13923
_cell_volume       629.10177
_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 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.37030 0.16478 0.16478 1.00000
  Tb2 Tb 0.62970 0.83522 0.83522 1.00000
  I1 I 0.74743 0.16723 0.68026 1.00000
  I2 I 0.25257 0.31974 0.83277 1.00000
  I3 I 0.76197 0.16669 0.16669 1.00000
  I4 I 0.23803 0.83331 0.83331 1.00000
  I5 I 0.74743 0.68026 0.16723 1.00000
  I6 I 0.25257 0.83277 0.31974 1.00000
  I7 I 0.25671 0.32394 0.32394 1.00000
  I8 I 0.74329 0.67606 0.67606 1.00000
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