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Pa(InI2)4

Alexandria ALEX

Alex-ID: agm098041941 · Space group: P1 (#1)

Basic Information

Formula
Pa(InI2)4
Alex-ID
agm098041941
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
587.96
ų
Cell a
4.6922
Å
Cell b
12.7166
Å
Cell c
10.8381
Å
α angle
69.56
°
β angle
102.15
°
γ angle
100.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa(InI2)4
Pa
1.00 · 7.7%
In
4.00 · 30.8%
I
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0893
eV/atom
Formation energy
-0.5687
eV/atom
Corrected total energy
-40.3719
eV
Raw total energy
-40.3719
eV

Electronic Structure

Indirect band gap
0.0798
eV
Direct band gap
0.1122
eV
DOS at Fermi level
5.4321
Total magnetisation
0.9999
μB

Additional Information

Prototype ID

AB4C8_1276_spg1

Decomposition

InI Pa(InI3)2

Computed at

2025-06-16 04:45:24

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: agm098041941).

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 agm098041941
data_agm098041941
_cell_length_a     4.69219
_cell_length_b     12.71655
_cell_length_c     10.83814
_cell_angle_alpha  69.55725
_cell_angle_beta   102.15497
_cell_angle_gamma  100.68016
_cell_volume       587.95527
_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
  Pa1 Pa 0.70707 0.91453 0.11514 1.00000
  In1 In 0.16890 0.06005 0.88941 1.00000
  In2 In 0.91787 0.49079 0.96489 1.00000
  In3 In 0.18039 0.53585 0.44650 1.00000
  In4 In 0.96265 0.21186 0.34235 1.00000
  I1 I 0.32245 0.99086 0.27318 1.00000
  I2 I 0.11527 0.74324 0.10163 1.00000
  I3 I 0.34870 0.56317 0.74884 1.00000
  I4 I 0.14615 0.23930 0.64204 1.00000
  I5 I 0.75935 0.73844 0.40168 1.00000
  I6 I 0.52111 0.40418 0.26395 1.00000
  I7 I 0.78837 0.18834 0.99942 1.00000
  I8 I 0.56173 0.91940 0.81097 1.00000
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