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Sr3Li2(MgAs2)2

Alexandria ALEX

Alex-ID: agm024709069 · Space group: P-3m1 (#164)

Basic Information

Formula
Sr3Li2(MgAs2)2
Alex-ID
agm024709069
Elements
4
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
272.02
ų
Cell a
4.4771
Å
Cell b
4.4771
Å
Cell c
15.6701
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Li2(MgAs2)2
Sr
3.00 · 27.3%
Li
2.00 · 18.2%
Mg
2.00 · 18.2%
As
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-0.9982
eV/atom
Corrected total energy
-41.6632
eV
Raw total energy
-41.6632
eV

Electronic Structure

Indirect band gap
1.1679
eV
Direct band gap
1.2381
eV
DOS at Fermi level
-0.0014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_45_spg164

Decomposition

Sr(MgAs)2 SrLiAs

Computed at

2025-01-26 05:07:32

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: agm024709069).

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 agm024709069
data_agm024709069
_cell_length_a     4.47715
_cell_length_b     4.47715
_cell_length_c     15.67012
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       272.02305
_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
  Sr1 Sr 0.00000 0.00000 0.73581 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Sr3 Sr 0.00000 0.00000 0.26419 1.00000
  Li1 Li 0.66667 0.33333 0.86875 1.00000
  Li2 Li 0.33333 0.66667 0.13125 1.00000
  Mg1 Mg 0.66667 0.33333 0.43885 1.00000
  Mg2 Mg 0.33333 0.66667 0.56115 1.00000
  As1 As 0.66667 0.33333 0.13159 1.00000
  As2 As 0.33333 0.66667 0.86841 1.00000
  As3 As 0.66667 0.33333 0.61327 1.00000
  As4 As 0.33333 0.66667 0.38673 1.00000
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