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Sr2Ca3Mg4

Alexandria ALEX

Alex-ID: agm005640187 · Space group: P-3m1 (#164)

Basic Information

Formula
Sr2Ca3Mg4
Alex-ID
agm005640187
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
315.51
ų
Cell a
5.8224
Å
Cell b
5.8301
Å
Cell c
10.7295
Å
α angle
89.92
°
β angle
90.01
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ca3Mg4
Sr
2.00 · 22.2%
Ca
3.00 · 33.3%
Mg
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0408
eV/atom
Formation energy
-0.0352
eV/atom
Corrected total energy
-16.0802
eV
Raw total energy
-16.0802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0388
eV
DOS at Fermi level
8.6425
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_138_spg12

Decomposition

CaMg2 Sr Ca

Computed at

2023-06-30 20:32:34.475857

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: agm005640187).

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 agm005640187
data_agm005640187
_cell_length_a     5.82242
_cell_length_b     5.83007
_cell_length_c     10.72951
_cell_angle_alpha  89.91748
_cell_angle_beta   90.01107
_cell_angle_gamma  60.02883
_cell_volume       315.51017
_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 0.33239 0.33518 0.78520 1.00000
  Sr2 Sr 0.66761 0.66482 0.21480 1.00000
  Ca1 Ca 0.33436 0.33136 0.42254 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Ca3 Ca 0.66564 0.66864 0.57746 1.00000
  Mg1 Mg 0.66571 0.66855 0.89653 1.00000
  Mg2 Mg 0.00169 0.99675 0.35320 1.00000
  Mg3 Mg 0.99831 0.00325 0.64680 1.00000
  Mg4 Mg 0.33429 0.33145 0.10347 1.00000
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