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Li2Mg3Cd7

Alexandria ALEX

Alex-ID: agm005604088 · Space group: P2/m (#10)

Basic Information

Formula
Li2Mg3Cd7
Alex-ID
agm005604088
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
267.89
ų
Cell a
4.8108
Å
Cell b
5.2761
Å
Cell c
10.5933
Å
α angle
94.93
°
β angle
90.06
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Mg3Cd7
Li
2.00 · 16.7%
Mg
3.00 · 25.0%
Cd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1173
eV/atom
Formation energy
-0.0445
eV/atom
Corrected total energy
-15.6101
eV
Raw total energy
-15.6101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0812
eV
DOS at Fermi level
4.5185
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_105_spg10

Decomposition

LiMg2Cd3 LiCd3 MgCd

Computed at

2023-06-14 12:03:09.564665

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: agm005604088).

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 agm005604088
data_agm005604088
_cell_length_a     4.81079
_cell_length_b     5.27610
_cell_length_c     10.59326
_cell_angle_alpha  94.92628
_cell_angle_beta   90.05828
_cell_angle_gamma  89.95408
_cell_volume       267.88709
_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 0.50033 0.62569 0.28943 1.00000
  Li2 Li 0.49967 0.37431 0.71057 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.00010 0.94588 0.34527 1.00000
  Mg3 Mg 0.99990 0.05412 0.65473 1.00000
  Cd1 Cd 0.50005 0.24084 0.44929 1.00000
  Cd2 Cd 0.49995 0.75916 0.55071 1.00000
  Cd3 Cd 0.00018 0.46656 0.18075 1.00000
  Cd4 Cd 0.00000 0.00000 0.00000 1.00000
  Cd5 Cd 0.99982 0.53344 0.81925 1.00000
  Cd6 Cd 0.49981 0.91915 0.82956 1.00000
  Cd7 Cd 0.50019 0.08085 0.17044 1.00000
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