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Ac2InRh

Alexandria ALEX

Alex-ID: agm005704248 · Space group: Pnma (#62)

Basic Information

Formula
Ac2InRh
Alex-ID
agm005704248
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
524.07
ų
Cell a
5.7838
Å
Cell b
7.4441
Å
Cell c
12.1720
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2InRh
Ac
8.00 · 50.0%
In
4.00 · 25.0%
Rh
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0888
eV/atom
Formation energy
-0.4947
eV/atom
Corrected total energy
-81.2677
eV
Raw total energy
-81.2677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
14.9021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7399_spg62

Decomposition

Ac3Rh2 Ac5(In2Rh)2

Computed at

2023-07-13 10:52:19.303513

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: agm005704248).

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 agm005704248
data_agm005704248
_cell_length_a     5.78378
_cell_length_b     7.44414
_cell_length_c     12.17198
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       524.06803
_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 0.25000 0.19652 0.55359 1.00000
  Ac2 Ac 0.75000 0.30348 0.05359 1.00000
  Ac3 Ac 0.75000 0.80348 0.44641 1.00000
  Ac4 Ac 0.25000 0.69652 0.94641 1.00000
  Ac5 Ac 0.25000 0.54645 0.26184 1.00000
  Ac6 Ac 0.75000 0.95355 0.76184 1.00000
  Ac7 Ac 0.75000 0.45355 0.73816 1.00000
  Ac8 Ac 0.25000 0.04645 0.23816 1.00000
  In1 In 0.25000 0.19819 0.85534 1.00000
  In2 In 0.75000 0.30181 0.35534 1.00000
  In3 In 0.75000 0.80181 0.14466 1.00000
  In4 In 0.25000 0.69819 0.64466 1.00000
  Rh1 Rh 0.25000 0.81553 0.43133 1.00000
  Rh2 Rh 0.75000 0.68447 0.93133 1.00000
  Rh3 Rh 0.75000 0.18447 0.56867 1.00000
  Rh4 Rh 0.25000 0.31553 0.06867 1.00000
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