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Ac4RuI5

Alexandria ALEX

Alex-ID: agm014722312 · Space group: Cmmm (#65)

Basic Information

Formula
Ac4RuI5
Alex-ID
agm014722312
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
479.98
ų
Cell a
11.1664
Å
Cell b
11.1664
Å
Cell c
9.7550
Å
α angle
90.00
°
β angle
90.00
°
γ angle
156.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4RuI5
Ac
4.00 · 40.0%
Ru
1.00 · 10.0%
I
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0434
eV/atom
Formation energy
-1.1094
eV/atom
Corrected total energy
-44.5544
eV
Raw total energy
-44.5544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.2913
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

AB4C5_9_spg12

Decomposition

Ac3RuI3 Ac AcI3

Computed at

2024-11-13 14:23:05.509953

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: agm014722312).

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 agm014722312
data_agm014722312
_cell_length_a     11.16642
_cell_length_b     11.16642
_cell_length_c     9.75503
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  156.75834
_cell_volume       479.98154
_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 0.37075 0.62925 0.00000 1.00000
  Ac2 Ac 0.00000 0.00000 0.20950 1.00000
  Ac3 Ac 0.62925 0.37075 0.00000 1.00000
  Ac4 Ac 0.00000 0.00000 0.79050 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  I1 I 0.84090 0.15910 0.25307 1.00000
  I2 I 0.84090 0.15910 0.74693 1.00000
  I3 I 0.15910 0.84090 0.25307 1.00000
  I4 I 0.50000 0.50000 0.50000 1.00000
  I5 I 0.15910 0.84090 0.74693 1.00000
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