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Sr2GaP2

Alexandria ALEX

Alex-ID: agm003397193 · Space group: C2/m (#12)

Basic Information

Formula
Sr2GaP2
Alex-ID
agm003397193
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
292.01
ų
Cell a
6.1491
Å
Cell b
7.3835
Å
Cell c
8.0520
Å
α angle
65.17
°
β angle
67.55
°
γ angle
65.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2GaP2
Sr
4.00 · 40.0%
Ga
2.00 · 20.0%
P
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1759
eV/atom
Formation energy
-0.7550
eV/atom
Corrected total energy
-42.0058
eV
Raw total energy
-42.0058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
2.7470
Total magnetisation
1.7552
μB

Additional Information

Prototype ID

AB2C2_1598_spg12

Decomposition

Sr3(GaP2)2 SrGa4 Sr3GaP3

Computed at

2022-02-11 17:46:12.132851

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: agm003397193).

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 agm003397193
data_agm003397193
_cell_length_a     6.14910
_cell_length_b     7.38348
_cell_length_c     8.05203
_cell_angle_alpha  65.17329
_cell_angle_beta   67.55259
_cell_angle_gamma  65.39191
_cell_volume       292.01040
_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 0.67884 0.23565 0.40666 1.00000
  Sr2 Sr 0.32116 0.76435 0.59334 1.00000
  Sr3 Sr 0.04035 0.70909 0.21022 1.00000
  Sr4 Sr 0.95965 0.29091 0.78978 1.00000
  Ga1 Ga 0.37034 0.11067 0.14865 1.00000
  Ga2 Ga 0.62966 0.88933 0.85135 1.00000
  P1 P 0.17885 0.24337 0.39893 1.00000
  P2 P 0.82115 0.75663 0.60107 1.00000
  P3 P 0.46019 0.26268 0.81694 1.00000
  P4 P 0.53981 0.73732 0.18306 1.00000
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