Navigation

HEAS Data Platform · Materials Science Database

Ac3In7Rh2

Alexandria ALEX

Alex-ID: agm024625401 · Space group: R-3m (#166)

Basic Information

Formula
Ac3In7Rh2
Alex-ID
agm024625401
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
315.29
ų
Cell a
10.0748
Å
Cell b
10.0748
Å
Cell c
10.0748
Å
α angle
35.95
°
β angle
35.95
°
γ angle
35.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3In7Rh2
Ac
3.00 · 25.0%
In
7.00 · 58.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1124
eV/atom
Formation energy
-0.4115
eV/atom
Corrected total energy
-51.3543
eV
Raw total energy
-51.3543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0332
eV
DOS at Fermi level
7.3999
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

AcIn2Rh AcIn3

Computed at

2025-05-17 10:15:08

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: agm024625401).

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 agm024625401
data_agm024625401
_cell_length_a     10.07482
_cell_length_b     10.07482
_cell_length_c     10.07482
_cell_angle_alpha  35.95445
_cell_angle_beta   35.95445
_cell_angle_gamma  35.95445
_cell_volume       315.28852
_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 0.00000 0.00000 0.00000 1.00000
  Ac2 Ac 0.14373 0.14373 0.14373 1.00000
  Ac3 Ac 0.85627 0.85627 0.85627 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  In2 In 0.06706 0.57850 0.57850 1.00000
  In3 In 0.57850 0.57850 0.06706 1.00000
  In4 In 0.57850 0.06706 0.57850 1.00000
  In5 In 0.93294 0.42150 0.42150 1.00000
  In6 In 0.42150 0.93294 0.42150 1.00000
  In7 In 0.42150 0.42150 0.93294 1.00000
  Rh1 Rh 0.33615 0.33615 0.33615 1.00000
  Rh2 Rh 0.66385 0.66385 0.66385 1.00000
Get direct link