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Ac5In2Rh

Alexandria ALEX

Alex-ID: agm003472015 · Space group: I4mm (#107)

Basic Information

Formula
Ac5In2Rh
Alex-ID
agm003472015
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
296.92
ų
Cell a
8.0071
Å
Cell b
8.0072
Å
Cell c
7.3155
Å
α angle
123.21
°
β angle
123.21
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5In2Rh
Ac
5.00 · 62.5%
In
2.00 · 25.0%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2259
eV/atom
Formation energy
-0.2029
eV/atom
Corrected total energy
-35.0563
eV
Raw total energy
-35.0563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
10.2163
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_413_spg107

Decomposition

AcIn Ac5In3 Ac2Rh

Computed at

2022-03-24 16:38:53.352560

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: agm003472015).

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 agm003472015
data_agm003472015
_cell_length_a     8.00711
_cell_length_b     8.00717
_cell_length_c     7.31552
_cell_angle_alpha  123.21250
_cell_angle_beta   123.21301
_cell_angle_gamma  89.92124
_cell_volume       296.92317
_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 0.74224 0.24596 0.98836 1.00000
  Ac2 Ac 0.24652 0.24651 0.98956 1.00000
  Ac3 Ac 0.74293 0.74292 0.98929 1.00000
  Ac4 Ac 0.24592 0.74220 0.98827 1.00000
  Ac5 Ac 0.75246 0.75252 0.50438 1.00000
  In1 In 0.23773 0.73769 0.47540 1.00000
  In2 In 0.73767 0.23768 0.47540 1.00000
  Rh1 Rh 0.07154 0.07152 0.14334 1.00000
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