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Ac3Rh2I

Alexandria ALEX

Alex-ID: agm005805579 · Space group: Cmcm (#63)

Basic Information

Formula
Ac3Rh2I
Alex-ID
agm005805579
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
418.42
ų
Cell a
4.6944
Å
Cell b
8.7174
Å
Cell c
10.6166
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Rh2I
Ac
6.00 · 50.0%
Rh
4.00 · 33.3%
I
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2868
eV/atom
Formation energy
-0.6437
eV/atom
Corrected total energy
-64.8814
eV
Raw total energy
-64.8814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
7.3773
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_39_spg63

Decomposition

Ac2RhI AcRh

Computed at

2023-08-24 13:08:38.790854

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: agm005805579).

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 agm005805579
data_agm005805579
_cell_length_a     4.69442
_cell_length_b     8.71737
_cell_length_c     10.61662
_cell_angle_alpha  90.00003
_cell_angle_beta   89.99999
_cell_angle_gamma  105.62002
_cell_volume       418.41839
_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 0.60971 0.21941 0.05220 1.00000
  Ac2 Ac 0.09354 0.18709 0.75000 1.00000
  Ac3 Ac 0.60971 0.21941 0.44780 1.00000
  Ac4 Ac 0.90646 0.81291 0.25000 1.00000
  Ac5 Ac 0.39029 0.78059 0.94780 1.00000
  Ac6 Ac 0.39029 0.78059 0.55220 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
  Rh3 Rh 0.49238 0.98475 0.25000 1.00000
  Rh4 Rh 0.50762 0.01525 0.75000 1.00000
  I1 I 0.23146 0.46293 0.25000 1.00000
  I2 I 0.76854 0.53707 0.75000 1.00000
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