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Li4Ca5Mg2

Alexandria ALEX

Alex-ID: agm005673038 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Li4Ca5Mg2
Alex-ID
agm005673038
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
696.02
ų
Cell a
3.8920
Å
Cell b
9.0962
Å
Cell c
19.6605
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Ca5Mg2
Li
8.00 · 36.4%
Ca
10.00 · 45.5%
Mg
4.00 · 18.2%

Energy & Stability

Energy above hull
0.0860
eV/atom
Formation energy
0.0363
eV/atom
Corrected total energy
-40.9113
eV
Raw total energy
-40.9113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0313
eV
DOS at Fermi level
16.8290
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_653_spg55

Decomposition

Li3Ca2Mg LiCaMg Ca

Computed at

2023-06-22 01:55:32.167597

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: agm005673038).

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 agm005673038
data_agm005673038
_cell_length_a     3.89195
_cell_length_b     9.09617
_cell_length_c     19.66055
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       696.02004
_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 0.29812 0.56201 1.00000
  Li2 Li 0.50000 0.70188 0.43799 1.00000
  Li3 Li 0.50000 0.79812 0.93799 1.00000
  Li4 Li 0.50000 0.20188 0.06201 1.00000
  Li5 Li 0.50000 0.37003 0.84194 1.00000
  Li6 Li 0.50000 0.62997 0.15806 1.00000
  Li7 Li 0.50000 0.87003 0.65806 1.00000
  Li8 Li 0.50000 0.12997 0.34194 1.00000
  Ca1 Ca 0.00000 0.50000 0.00000 1.00000
  Ca2 Ca 0.00000 0.00000 0.50000 1.00000
  Ca3 Ca 0.00000 0.30844 0.19559 1.00000
  Ca4 Ca 0.00000 0.69156 0.80441 1.00000
  Ca5 Ca 0.00000 0.80844 0.30441 1.00000
  Ca6 Ca 0.00000 0.19156 0.69559 1.00000
  Ca7 Ca 0.00000 0.38344 0.42324 1.00000
  Ca8 Ca 0.00000 0.61656 0.57676 1.00000
  Ca9 Ca 0.00000 0.88344 0.07676 1.00000
  Ca10 Ca 0.00000 0.11656 0.92324 1.00000
  Mg1 Mg 0.50000 0.50607 0.30105 1.00000
  Mg2 Mg 0.50000 0.49393 0.69895 1.00000
  Mg3 Mg 0.50000 0.00607 0.19895 1.00000
  Mg4 Mg 0.50000 0.99393 0.80105 1.00000
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