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Ac4Ge2I5

Alexandria ALEX

Alex-ID: agm005681444 · Space group: P-1 (#2)

Basic Information

Formula
Ac4Ge2I5
Alex-ID
agm005681444
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
505.26
ų
Cell a
5.0502
Å
Cell b
10.1900
Å
Cell c
10.4526
Å
α angle
100.97
°
β angle
103.67
°
γ angle
96.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Ge2I5
Ac
4.00 · 36.4%
Ge
2.00 · 18.2%
I
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1659
eV/atom
Formation energy
-1.1178
eV/atom
Corrected total energy
-45.7145
eV
Raw total energy
-45.7145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2248
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_804_spg2

Decomposition

Ac3Ge5 Ac2GeI2 AcI3

Computed at

2023-06-24 09:22:19.226374

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: agm005681444).

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 agm005681444
data_agm005681444
_cell_length_a     5.05017
_cell_length_b     10.19001
_cell_length_c     10.45258
_cell_angle_alpha  100.96547
_cell_angle_beta   103.66688
_cell_angle_gamma  96.98078
_cell_volume       505.25577
_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 0.60765 0.58197 0.29193 1.00000
  Ac2 Ac 0.90622 0.73815 0.99874 1.00000
  Ac3 Ac 0.39235 0.41803 0.70808 1.00000
  Ac4 Ac 0.09377 0.26185 0.00126 1.00000
  Ge1 Ge 0.32906 0.57009 0.97925 1.00000
  Ge2 Ge 0.67093 0.42991 0.02075 1.00000
  I1 I 0.17281 0.81571 0.33765 1.00000
  I2 I 0.82720 0.18429 0.66235 1.00000
  I3 I 0.13374 0.35382 0.35221 1.00000
  I4 I 0.50000 1.00000 1.00000 1.00000
  I5 I 0.86626 0.64618 0.64779 1.00000
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