Navigation

HEAS Data Platform · Materials Science Database

Sr(CaMg)3

Alexandria ALEX

Alex-ID: agm005993063 · Space group: Cmmm (#65)

Basic Information

Formula
Sr(CaMg)3
Alex-ID
agm005993063
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
501.17
ų
Cell a
8.0129
Å
Cell b
8.0129
Å
Cell c
7.8398
Å
α angle
90.00
°
β angle
90.00
°
γ angle
95.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(CaMg)3
Sr
2.00 · 14.3%
Ca
6.00 · 42.9%
Mg
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0763
eV/atom
Formation energy
0.0030
eV/atom
Corrected total energy
-24.9163
eV
Raw total energy
-24.9163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
11.9741
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_373_spg65

Decomposition

CaMg2 Sr Ca

Computed at

2023-08-06 06:32:03.156603

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: agm005993063).

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 agm005993063
data_agm005993063
_cell_length_a     8.01286
_cell_length_b     8.01286
_cell_length_c     7.83978
_cell_angle_alpha  90.00004
_cell_angle_beta   90.00005
_cell_angle_gamma  95.35286
_cell_volume       501.16500
_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 0.28660 0.28660 0.99998 1.00000
  Sr2 Sr 0.71340 0.71340 0.00002 1.00000
  Ca1 Ca 0.27455 0.27455 0.50002 1.00000
  Ca2 Ca 0.24087 0.75913 0.50000 1.00000
  Ca3 Ca 0.75913 0.24087 0.50000 1.00000
  Ca4 Ca 0.22248 0.77752 0.00000 1.00000
  Ca5 Ca 0.77752 0.22248 1.00000 1.00000
  Ca6 Ca 0.72545 0.72545 0.49998 1.00000
  Mg1 Mg 0.99997 0.99997 0.73280 1.00000
  Mg2 Mg 0.49998 0.00001 0.25619 1.00000
  Mg3 Mg 0.00001 0.49998 0.25619 1.00000
  Mg4 Mg 0.50002 0.99999 0.74381 1.00000
  Mg5 Mg 0.99999 0.50002 0.74381 1.00000
  Mg6 Mg 0.00003 0.00003 0.26720 1.00000
Get direct link