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Sr2Ca3Ga4

Alexandria ALEX

Alex-ID: agm005683095 · Space group: P2_1/c (#14)

Basic Information

Formula
Sr2Ca3Ga4
Alex-ID
agm005683095
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
546.67
ų
Cell a
8.2408
Å
Cell b
8.2853
Å
Cell c
8.3478
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ca3Ga4
Sr
4.00 · 22.2%
Ca
6.00 · 33.3%
Ga
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-0.3882
eV/atom
Corrected total energy
-49.9931
eV
Raw total energy
-49.9931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
14.7038
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

Ca8Ga7 Sr8Ga7 Ca28Ga11

Computed at

2023-06-26 19:36:05.490010

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: agm005683095).

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 agm005683095
data_agm005683095
_cell_length_a     8.24077
_cell_length_b     8.28526
_cell_length_c     8.34780
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.43615
_cell_volume       546.67118
_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 0.59069 0.19726 0.32504 1.00000
  Sr2 Sr 0.90931 0.80274 0.82504 1.00000
  Sr3 Sr 0.40931 0.80274 0.67496 1.00000
  Sr4 Sr 0.09069 0.19726 0.17496 1.00000
  Ca1 Ca 0.00000 0.50000 0.50000 1.00000
  Ca2 Ca 0.50000 0.50000 0.00000 1.00000
  Ca3 Ca 0.75002 0.24458 0.81658 1.00000
  Ca4 Ca 0.74998 0.75542 0.31658 1.00000
  Ca5 Ca 0.24998 0.75542 0.18342 1.00000
  Ca6 Ca 0.25002 0.24458 0.68342 1.00000
  Ga1 Ga 0.89344 0.08359 0.52888 1.00000
  Ga2 Ga 0.60656 0.91641 0.02888 1.00000
  Ga3 Ga 0.10656 0.91641 0.47112 1.00000
  Ga4 Ga 0.39344 0.08359 0.97112 1.00000
  Ga5 Ga 0.89352 0.49762 0.10911 1.00000
  Ga6 Ga 0.60648 0.50238 0.60911 1.00000
  Ga7 Ga 0.10648 0.50238 0.89089 1.00000
  Ga8 Ga 0.39352 0.49762 0.39089 1.00000
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