Navigation

HEAS Data Platform · Materials Science Database

Sr6CaMg

Alexandria ALEX

Alex-ID: agm005773567 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr6CaMg
Alex-ID
agm005773567
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
386.63
ų
Cell a
6.0446
Å
Cell b
6.0446
Å
Cell c
11.4123
Å
α angle
74.64
°
β angle
74.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6CaMg
Sr
6.00 · 75.0%
Ca
1.00 · 12.5%
Mg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0448
eV/atom
Formation energy
0.0234
eV/atom
Corrected total energy
-13.5462
eV
Raw total energy
-13.5462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.5227
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC6_255_spg139

Decomposition

CaMg2 Sr Ca

Computed at

2023-07-24 23:03:21.960205

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: agm005773567).

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 agm005773567
data_agm005773567
_cell_length_a     6.04464
_cell_length_b     6.04464
_cell_length_c     11.41228
_cell_angle_alpha  74.64351
_cell_angle_beta   74.64310
_cell_angle_gamma  89.99994
_cell_volume       386.62974
_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 0.74706 0.74711 0.50581 1.00000
  Sr2 Sr 0.60805 0.10803 0.78390 1.00000
  Sr3 Sr 0.10805 0.60806 0.78390 1.00000
  Sr4 Sr 0.39195 0.89197 0.21610 1.00000
  Sr5 Sr 0.25294 0.25289 0.49419 1.00000
  Sr6 Sr 0.89195 0.39194 0.21610 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
Get direct link