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Li4Mg5In2

Alexandria ALEX

Alex-ID: agm005682943 · Space group: P-1 (#2)

Basic Information

Formula
Li4Mg5In2
Alex-ID
agm005682943
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
233.45
ų
Cell a
3.1257
Å
Cell b
7.6405
Å
Cell c
11.9988
Å
α angle
124.53
°
β angle
95.93
°
γ angle
81.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Mg5In2
Li
4.00 · 36.4%
Mg
5.00 · 45.5%
In
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0602
eV/atom
Formation energy
-0.1085
eV/atom
Corrected total energy
-22.3606
eV
Raw total energy
-22.3606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0689
eV
DOS at Fermi level
3.3893
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_526_spg12

Decomposition

Li2MgIn Mg

Computed at

2023-06-22 03:29:58.427722

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: agm005682943).

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 agm005682943
data_agm005682943
_cell_length_a     3.12569
_cell_length_b     7.64054
_cell_length_c     11.99876
_cell_angle_alpha  124.52648
_cell_angle_beta   95.92690
_cell_angle_gamma  81.54659
_cell_volume       233.44659
_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 0.49090 0.38055 0.56588 1.00000
  Li2 Li 0.64622 0.28228 0.90925 1.00000
  Li3 Li 0.50910 0.61945 0.43412 1.00000
  Li4 Li 0.35378 0.71772 0.09075 1.00000
  Mg1 Mg 0.25423 0.08553 0.63531 1.00000
  Mg2 Mg 0.74577 0.91447 0.36469 1.00000
  Mg3 Mg 0.95794 0.80579 0.71336 1.00000
  Mg4 Mg 0.50000 0.00000 0.00000 1.00000
  Mg5 Mg 0.04206 0.19421 0.28664 1.00000
  In1 In 0.93082 0.54457 0.82848 1.00000
  In2 In 0.06918 0.45543 0.17152 1.00000
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