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Sr2La(NiP)2

Alexandria ALEX

Alex-ID: agm024731483 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sr2La(NiP)2
Alex-ID
agm024731483
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
171.26
ų
Cell a
12.2299
Å
Cell b
12.2299
Å
Cell c
12.2299
Å
α angle
19.10
°
β angle
19.10
°
γ angle
19.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2La(NiP)2
Sr
2.00 · 28.6%
La
1.00 · 14.3%
Ni
2.00 · 28.6%
P
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-0.8998
eV/atom
Corrected total energy
-36.9923
eV
Raw total energy
-36.9923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2771
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

LaNi5 Sr3P2 LaNiP La3Ni4

Computed at

2025-04-18 22:43:33

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: agm024731483).

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 agm024731483
data_agm024731483
_cell_length_a     12.22989
_cell_length_b     12.22989
_cell_length_c     12.22989
_cell_angle_alpha  19.10389
_cell_angle_beta   19.10389
_cell_angle_gamma  19.10389
_cell_volume       171.25645
_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 0.88716 0.88716 0.88716 1.00000
  Sr2 Sr 0.11284 0.11284 0.11284 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.38937 0.38937 0.38937 1.00000
  Ni2 Ni 0.61063 0.61063 0.61063 1.00000
  P1 P 0.27718 0.27718 0.27718 1.00000
  P2 P 0.72282 0.72282 0.72282 1.00000
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