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Sr3(MgP2)2

Alexandria ALEX

Alex-ID: agm005687762 · Space group: C2/m (#12)

Basic Information

Formula
Sr3(MgP2)2
Alex-ID
agm005687762
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
222.68
ų
Cell a
4.3416
Å
Cell b
6.8838
Å
Cell c
8.3114
Å
α angle
110.98
°
β angle
105.14
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(MgP2)2
Sr
3.00 · 33.3%
Mg
2.00 · 22.2%
P
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0443
eV/atom
Formation energy
-0.9602
eV/atom
Corrected total energy
-38.5389
eV
Raw total energy
-38.5389
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0344
eV
DOS at Fermi level
0.5175
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_599_spg12

Decomposition

Sr(MgP)2 SrP

Computed at

2023-06-30 20:22:51.005678

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: agm005687762).

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 agm005687762
data_agm005687762
_cell_length_a     4.34163
_cell_length_b     6.88380
_cell_length_c     8.31142
_cell_angle_alpha  110.97961
_cell_angle_beta   105.13875
_cell_angle_gamma  90.00633
_cell_volume       222.67568
_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 0.14013 0.56085 0.28025 1.00000
  Sr2 Sr 0.85987 0.43915 0.71975 1.00000
  Sr3 Sr 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.67456 0.97694 0.34931 1.00000
  Mg2 Mg 0.32544 0.02306 0.65069 1.00000
  P1 P 0.50988 0.67288 0.01960 1.00000
  P2 P 0.20709 0.19456 0.41421 1.00000
  P3 P 0.49012 0.32712 0.98040 1.00000
  P4 P 0.79291 0.80544 0.58579 1.00000
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