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Li4Mg8Rh

Alexandria ALEX

Alex-ID: agm097367282 · Space group: Cm (#8)

Basic Information

Formula
Li4Mg8Rh
Alex-ID
agm097367282
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
265.11
ų
Cell a
3.0807
Å
Cell b
9.8175
Å
Cell c
10.3071
Å
α angle
59.64
°
β angle
98.41
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Mg8Rh
Li
4.00 · 30.8%
Mg
8.00 · 61.5%
Rh
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0627
eV/atom
Formation energy
-0.0994
eV/atom
Corrected total energy
-29.0556
eV
Raw total energy
-29.0556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7189
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1788_spg1

Decomposition

Mg44Rh7 Li3Mg5 LiMg2Rh

Computed at

2025-06-22 01:31:02

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: agm097367282).

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 agm097367282
data_agm097367282
_cell_length_a     3.08067
_cell_length_b     9.81755
_cell_length_c     10.30708
_cell_angle_alpha  59.63534
_cell_angle_beta   98.40697
_cell_angle_gamma  90.05237
_cell_volume       265.10750
_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 0.91331 0.03720 0.89743 1.00000
  Li2 Li 0.94964 0.50379 0.00255 1.00000
  Li3 Li 0.70554 0.49642 0.49980 1.00000
  Li4 Li 0.71010 0.99871 0.50166 1.00000
  Mg1 Mg 0.04820 0.15604 0.17136 1.00000
  Mg2 Mg 0.03709 0.71317 0.14766 1.00000
  Mg3 Mg 0.81824 0.64111 0.68611 1.00000
  Mg4 Mg 0.26014 0.19404 0.60689 1.00000
  Mg5 Mg 0.15291 0.81075 0.37817 1.00000
  Mg6 Mg 0.60053 0.36546 0.29260 1.00000
  Mg7 Mg 0.39755 0.30620 0.85979 1.00000
  Mg8 Mg 0.37800 0.82090 0.82643 1.00000
  Rh1 Rh 0.52876 0.95621 0.12956 1.00000
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