Navigation

HEAS Data Platform · Materials Science Database

Sr4Ca3

Alexandria ALEX

Alex-ID: agm010119680 · Space group: C2/m (#12)

Basic Information

Formula
Sr4Ca3
Alex-ID
agm010119680
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
341.93
ų
Cell a
9.1223
Å
Cell b
9.1223
Å
Cell c
10.0289
Å
α angle
69.33
°
β angle
110.67
°
γ angle
153.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Ca3
Sr
4.00 · 57.1%
Ca
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0175
eV/atom
Formation energy
0.0175
eV/atom
Corrected total energy
-12.6415
eV
Raw total energy
-12.6415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0289
eV
DOS at Fermi level
7.5868
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B4_26_spg2

Decomposition

Ca Sr

Computed at

2025-04-17 14:39:13

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: agm010119680).

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 agm010119680
data_agm010119680
_cell_length_a     9.12225
_cell_length_b     9.12225
_cell_length_c     10.02895
_cell_angle_alpha  69.32896
_cell_angle_beta   110.67104
_cell_angle_gamma  153.92270
_cell_volume       341.93013
_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 0.85715 0.14285 0.08043 1.00000
  Sr2 Sr 0.14285 0.85715 0.91957 1.00000
  Sr3 Sr 0.57734 0.42266 0.22203 1.00000
  Sr4 Sr 0.42266 0.57734 0.77797 1.00000
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Ca2 Ca 0.71007 0.28993 0.63339 1.00000
  Ca3 Ca 0.28993 0.71007 0.36661 1.00000
Get direct link