Navigation

HEAS Data Platform · Materials Science Database

Sr2ScP2

Alexandria ALEX

Alex-ID: agm005963216 · Space group: Ibam (#72)

Basic Information

Formula
Sr2ScP2
Alex-ID
agm005963216
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
276.72
ų
Cell a
6.3321
Å
Cell b
7.2238
Å
Cell c
7.7246
Å
α angle
117.88
°
β angle
114.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2ScP2
Sr
4.00 · 40.0%
Sc
2.00 · 20.0%
P
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0798
eV/atom
Formation energy
-1.0508
eV/atom
Corrected total energy
-51.5686
eV
Raw total energy
-51.5686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0172
eV
DOS at Fermi level
6.6466
Total magnetisation
1.2319
μB

Additional Information

Prototype ID

AB2C2_30_spg72

Decomposition

Sc3P2 Sr3P2

Computed at

2023-08-04 05:07:02.001426

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: agm005963216).

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 agm005963216
data_agm005963216
_cell_length_a     6.33208
_cell_length_b     7.22381
_cell_length_c     7.72456
_cell_angle_alpha  117.87777
_cell_angle_beta   114.19647
_cell_angle_gamma  90.00001
_cell_volume       276.72471
_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 0.85096 0.70011 0.70191 1.00000
  Sr2 Sr 0.14904 0.29989 0.29809 1.00000
  Sr3 Sr 0.64904 0.99819 0.29809 1.00000
  Sr4 Sr 0.35096 0.00181 0.70191 1.00000
  Sc1 Sc 0.75000 0.50000 0.00000 1.00000
  Sc2 Sc 0.25000 0.50000 0.00000 1.00000
  P1 P 0.39495 0.62366 0.78990 1.00000
  P2 P 0.60505 0.37634 0.21010 1.00000
  P3 P 0.10505 0.83377 0.21010 1.00000
  P4 P 0.89495 0.16623 0.78990 1.00000
Get direct link