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Sr4Ca5Mg2

Alexandria ALEX

Alex-ID: agm005674609 · Space group: P2/m (#10)

Basic Information

Formula
Sr4Ca5Mg2
Alex-ID
agm005674609
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
477.92
ų
Cell a
4.0244
Å
Cell b
9.6067
Å
Cell c
12.3884
Å
α angle
93.75
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Ca5Mg2
Sr
4.00 · 36.4%
Ca
5.00 · 45.5%
Mg
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0726
eV/atom
Formation energy
0.0415
eV/atom
Corrected total energy
-19.5013
eV
Raw total energy
-19.5013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0321
eV
DOS at Fermi level
11.6240
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_662_spg10

Decomposition

CaMg2 Sr Ca

Computed at

2023-06-22 02:26:22.099039

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: agm005674609).

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 agm005674609
data_agm005674609
_cell_length_a     4.02440
_cell_length_b     9.60669
_cell_length_c     12.38836
_cell_angle_alpha  93.75330
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       477.92159
_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 0.50000 0.75516 0.55388 1.00000
  Sr2 Sr 0.50000 0.16354 0.87148 1.00000
  Sr3 Sr 0.50000 0.24484 0.44612 1.00000
  Sr4 Sr 0.50000 0.83647 0.12852 1.00000
  Ca1 Ca 0.00000 0.56283 0.30794 1.00000
  Ca2 Ca 0.00000 0.19141 0.16473 1.00000
  Ca3 Ca 0.00000 0.50000 0.00000 1.00000
  Ca4 Ca 0.00000 0.80859 0.83527 1.00000
  Ca5 Ca 0.00000 0.43717 0.69206 1.00000
  Mg1 Mg 0.00000 0.06008 0.63353 1.00000
  Mg2 Mg 0.00000 0.93992 0.36647 1.00000
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