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Sr2La(ZnP2)2

Alexandria ALEX

Alex-ID: agm011591952 · Space group: C2/m (#12)

Basic Information

Formula
Sr2La(ZnP2)2
Alex-ID
agm011591952
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.05
ų
Cell a
8.0180
Å
Cell b
8.0180
Å
Cell c
6.7963
Å
α angle
69.36
°
β angle
110.64
°
γ angle
149.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2La(ZnP2)2
Sr
2.00 · 22.2%
La
1.00 · 11.1%
Zn
2.00 · 22.2%
P
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0488
eV/atom
Formation energy
-0.9153
eV/atom
Corrected total energy
-40.7397
eV
Raw total energy
-40.7397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4152
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_161_spg12

Decomposition

Sr3P4 Sr(ZnP)2 Sr2ZnP2 LaP

Computed at

2024-11-30 09:36:27.816243

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: agm011591952).

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 agm011591952
data_agm011591952
_cell_length_a     8.01799
_cell_length_b     8.01799
_cell_length_c     6.79633
_cell_angle_alpha  69.36168
_cell_angle_beta   110.63832
_cell_angle_gamma  149.56188
_cell_volume       206.05300
_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 0.85881 0.14119 0.42136 1.00000
  Sr2 Sr 0.14119 0.85881 0.57864 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.33271 0.66729 0.02632 1.00000
  Zn2 Zn 0.66729 0.33271 0.97368 1.00000
  P1 P 0.79411 0.20589 0.81918 1.00000
  P2 P 0.20589 0.79411 0.18082 1.00000
  P3 P 0.49128 0.50872 0.30957 1.00000
  P4 P 0.50872 0.49128 0.69043 1.00000
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