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LiAcRh

Alexandria ALEX

Alex-ID: agm005663376 · Space group: I4/mmm (#139)

Basic Information

Formula
LiAcRh
Alex-ID
agm005663376
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
136.62
ų
Cell a
4.1582
Å
Cell b
4.1582
Å
Cell c
8.4305
Å
α angle
104.26
°
β angle
104.26
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAcRh
Li
2.00 · 33.3%
Ac
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-0.4718
eV/atom
Corrected total energy
-29.5783
eV
Raw total energy
-29.5783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2028
eV
DOS at Fermi level
2.1397
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

LiAcRh

Computed at

2023-06-17 18:44:04.105258

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: agm005663376).

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 agm005663376
data_agm005663376
_cell_length_a     4.15821
_cell_length_b     4.15821
_cell_length_c     8.43054
_cell_angle_alpha  104.26488
_cell_angle_beta   104.26488
_cell_angle_gamma  90.04896
_cell_volume       136.62496
_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
  Li1 Li 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Ac1 Ac 0.33440 0.33440 0.66879 1.00000
  Ac2 Ac 0.66560 0.66560 0.33121 1.00000
  Rh1 Rh 0.87813 0.87813 0.75626 1.00000
  Rh2 Rh 0.12187 0.12187 0.24374 1.00000
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