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Sr4Ca2Mg

Alexandria ALEX

Alex-ID: agm017145143 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr4Ca2Mg
Alex-ID
agm017145143
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
321.91
ų
Cell a
18.6852
Å
Cell b
18.6852
Å
Cell c
18.6852
Å
α angle
167.16
°
β angle
167.16
°
γ angle
18.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Ca2Mg
Sr
4.00 · 57.1%
Ca
2.00 · 28.6%
Mg
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
0.0004
eV/atom
Corrected total energy
-12.3538
eV
Raw total energy
-12.3538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
8.8852
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB2C4_937_spg65

Decomposition

CaMg2 Sr Ca

Computed at

2025-04-18 15:25:24

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: agm017145143).

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 agm017145143
data_agm017145143
_cell_length_a     18.68524
_cell_length_b     18.68524
_cell_length_c     18.68524
_cell_angle_alpha  167.16486
_cell_angle_beta   167.16486
_cell_angle_gamma  18.19000
_cell_volume       321.91455
_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 0.05636 0.05636 0.00000 1.00000
  Sr2 Sr 0.94364 0.94364 0.00000 1.00000
  Sr3 Sr 0.35936 0.35936 0.00000 1.00000
  Sr4 Sr 0.64064 0.64064 0.00000 1.00000
  Ca1 Ca 0.21650 0.21650 0.00000 1.00000
  Ca2 Ca 0.78350 0.78350 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
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