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Li17Ca2Mg3

Alexandria ALEX

Alex-ID: agm005572938 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li17Ca2Mg3
Alex-ID
agm005572938
Elements
3
Sites
22
Space group
R-3m (#166)
Crystal system
trigonal
Volume
526.59
ų
Cell a
8.0970
Å
Cell b
8.0970
Å
Cell c
8.0964
Å
α angle
85.74
°
β angle
85.74
°
γ angle
85.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li17Ca2Mg3
Li
17.00 · 77.3%
Ca
2.00 · 9.1%
Mg
3.00 · 13.6%

Energy & Stability

Energy above hull
0.1326
eV/atom
Formation energy
0.1040
eV/atom
Corrected total energy
-39.0359
eV
Raw total energy
-39.0359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6074
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C17_5_spg166

Decomposition

LiCaMg Li3Mg Li

Computed at

2023-06-03 17:22:53.764454

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: agm005572938).

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 agm005572938
data_agm005572938
_cell_length_a     8.09704
_cell_length_b     8.09700
_cell_length_c     8.09642
_cell_angle_alpha  85.73935
_cell_angle_beta   85.73773
_cell_angle_gamma  85.69239
_cell_volume       526.58986
_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 0.00000 0.50000 1.00000
  Li3 Li 0.00000 0.50000 0.00000 1.00000
  Li4 Li 0.00002 0.74968 0.25031 1.00000
  Li5 Li 0.74978 0.25022 0.00000 1.00000
  Li6 Li 0.25032 0.99997 0.74970 1.00000
  Li7 Li 0.25022 0.74978 1.00000 1.00000
  Li8 Li 0.74968 0.00003 0.25030 1.00000
  Li9 Li 0.99998 0.25032 0.74969 1.00000
  Li10 Li 0.22381 0.67008 0.67009 1.00000
  Li11 Li 0.67014 0.67014 0.22380 1.00000
  Li12 Li 0.67008 0.22381 0.67009 1.00000
  Li13 Li 0.77619 0.32992 0.32991 1.00000
  Li14 Li 0.32986 0.32986 0.77620 1.00000
  Li15 Li 0.32992 0.77619 0.32991 1.00000
  Li16 Li 0.10040 0.10040 0.10050 1.00000
  Li17 Li 0.89960 0.89960 0.89950 1.00000
  Ca1 Ca 0.33551 0.33551 0.33538 1.00000
  Ca2 Ca 0.66449 0.66449 0.66462 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Mg3 Mg 0.50000 0.00000 0.50000 1.00000
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