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Li2Ca8Rh3

Alexandria ALEX

Alex-ID: agm005642968 · Space group: Cmmm (#65)

Basic Information

Formula
Li2Ca8Rh3
Alex-ID
agm005642968
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
384.64
ų
Cell a
5.0493
Å
Cell b
10.0521
Å
Cell c
9.0826
Å
α angle
123.45
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ca8Rh3
Li
2.00 · 15.4%
Ca
8.00 · 61.5%
Rh
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1494
eV/atom
Formation energy
-0.1446
eV/atom
Corrected total energy
-43.7776
eV
Raw total energy
-43.7776
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3114
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

Ca3Rh Ca5Rh2 Li

Computed at

2023-06-15 23:26:42.420073

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: agm005642968).

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 agm005642968
data_agm005642968
_cell_length_a     5.04927
_cell_length_b     10.05206
_cell_length_c     9.08257
_cell_angle_alpha  123.44891
_cell_angle_beta   89.99998
_cell_angle_gamma  90.00000
_cell_volume       384.64011
_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 0.24192 0.48265 1.00000
  Li2 Li 0.50000 0.75808 0.51735 1.00000
  Ca1 Ca 0.00000 0.60893 0.21805 1.00000
  Ca2 Ca 1.00000 0.39107 0.78195 1.00000
  Ca3 Ca 0.00000 0.10673 0.21381 1.00000
  Ca4 Ca 1.00000 0.89327 0.78619 1.00000
  Ca5 Ca 0.50000 0.64491 0.78600 1.00000
  Ca6 Ca 0.50000 0.14017 0.78452 1.00000
  Ca7 Ca 0.50000 0.85983 0.21548 1.00000
  Ca8 Ca 0.50000 0.35509 0.21400 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.25067 0.99963 1.00000
  Rh3 Rh 1.00000 0.74933 0.00037 1.00000
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