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SrLi2P

Alexandria ALEX

Alex-ID: agm005520162 · Space group: Cmcm (#63)

Basic Information

Formula
SrLi2P
Alex-ID
agm005520162
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
349.06
ų
Cell a
4.1938
Å
Cell b
7.5068
Å
Cell c
11.0876
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLi2P
Sr
4.00 · 25.0%
Li
8.00 · 50.0%
P
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0822
eV/atom
Formation energy
-0.6503
eV/atom
Corrected total energy
-54.1134
eV
Raw total energy
-54.1134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
3.3865
Total magnetisation
3.4448
μB

Additional Information

Prototype ID

ABC2_3002_spg38

Decomposition

SrLiP Li

Computed at

2023-07-21 07:35:02

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: agm005520162).

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 agm005520162
data_agm005520162
_cell_length_a     4.19378
_cell_length_b     7.50677
_cell_length_c     11.08760
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       349.05699
_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 0.25000 0.24998 0.19045 1.00000
  Sr2 Sr 0.75000 0.25002 0.69045 1.00000
  Sr3 Sr 0.75000 0.75002 0.80955 1.00000
  Sr4 Sr 0.25000 0.74998 0.30955 1.00000
  Li1 Li 0.25000 0.93293 0.57266 1.00000
  Li2 Li 0.75000 0.56707 0.07266 1.00000
  Li3 Li 0.75000 0.06707 0.42734 1.00000
  Li4 Li 0.25000 0.43293 0.92734 1.00000
  Li5 Li 0.25000 0.06712 0.92735 1.00000
  Li6 Li 0.75000 0.43288 0.42735 1.00000
  Li7 Li 0.75000 0.93288 0.07265 1.00000
  Li8 Li 0.25000 0.56712 0.57265 1.00000
  P1 P 0.25000 0.24995 0.47508 1.00000
  P2 P 0.75000 0.25005 0.97508 1.00000
  P3 P 0.75000 0.75005 0.52492 1.00000
  P4 P 0.25000 0.74995 0.02492 1.00000
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