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LiCrH6Rh

Alexandria ALEX

Alex-ID: agm007107005 · Space group: P3 (#143)

Basic Information

Formula
LiCrH6Rh
Alex-ID
agm007107005
Elements
4
Sites
9
Space group
P3 (#143)
Crystal system
trigonal
Volume
69.54
ų
Cell a
3.9936
Å
Cell b
4.4841
Å
Cell c
4.4839
Å
α angle
60.00
°
β angle
89.99
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCrH6Rh
Li
1.00 · 11.1%
Cr
1.00 · 11.1%
H
6.00 · 66.7%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1368
eV/atom
Formation energy
-0.1150
eV/atom
Corrected total energy
-39.3621
eV
Raw total energy
-39.3621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
0.7372
Total magnetisation
3.9941
μB

Additional Information

Prototype ID

ABCD6_126_spg5

Decomposition

LiH3Rh CrH H2

Computed at

2024-01-28 01:36:42.414222

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: agm007107005).

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 agm007107005
data_agm007107005
_cell_length_a     3.99362
_cell_length_b     4.48412
_cell_length_c     4.48387
_cell_angle_alpha  59.99725
_cell_angle_beta   89.99369
_cell_angle_gamma  89.99040
_cell_volume       69.53689
_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 0.93223 0.33331 0.33335 1.00000
  Cr1 Cr 0.43669 0.66674 0.66652 1.00000
  H1 H 0.69451 0.30765 0.70223 1.00000
  H2 H 0.20008 0.29724 0.00879 1.00000
  H3 H 0.20022 0.00881 0.69397 1.00000
  H4 H 0.20003 0.69391 0.29730 1.00000
  H5 H 0.69467 0.98995 0.30778 1.00000
  H6 H 0.69467 0.70224 0.99003 1.00000
  Rh1 Rh 0.94699 1.00000 0.99997 1.00000
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