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SrCa3(NiP)8

Alexandria ALEX

Alex-ID: agm021012937 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
SrCa3(NiP)8
Alex-ID
agm021012937
Elements
4
Sites
20
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
299.98
ų
Cell a
3.9050
Å
Cell b
3.9050
Å
Cell c
19.6719
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCa3(NiP)8
Sr
1.00 · 5.0%
Ca
3.00 · 15.0%
Ni
8.00 · 40.0%
P
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-0.8289
eV/atom
Corrected total energy
-113.8238
eV
Raw total energy
-113.8238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.8770
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8D8_2_spg123

Decomposition

Sr(NiP)2 Ca(NiP)2

Computed at

2024-12-06 02:56:22

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: agm021012937).

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 agm021012937
data_agm021012937
_cell_length_a     3.90499
_cell_length_b     3.90499
_cell_length_c     19.67189
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       299.97590
_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 0.50000 0.50000 0.00000 1.00000
  Ca1 Ca 0.00000 0.00000 0.26134 1.00000
  Ca2 Ca 0.50000 0.50000 0.50000 1.00000
  Ca3 Ca 0.00000 0.00000 0.73866 1.00000
  Ni1 Ni 0.50000 0.00000 0.14181 1.00000
  Ni2 Ni 0.00000 0.50000 0.38058 1.00000
  Ni3 Ni 0.50000 0.00000 0.61942 1.00000
  Ni4 Ni 0.00000 0.50000 0.85819 1.00000
  Ni5 Ni 0.00000 0.50000 0.14181 1.00000
  Ni6 Ni 0.50000 0.00000 0.38058 1.00000
  Ni7 Ni 0.00000 0.50000 0.61942 1.00000
  Ni8 Ni 0.50000 0.00000 0.85819 1.00000
  P1 P 0.00000 0.00000 0.08307 1.00000
  P2 P 0.50000 0.50000 0.32001 1.00000
  P3 P 0.00000 0.00000 0.55879 1.00000
  P4 P 0.50000 0.50000 0.79831 1.00000
  P5 P 0.50000 0.50000 0.20169 1.00000
  P6 P 0.00000 0.00000 0.44121 1.00000
  P7 P 0.50000 0.50000 0.67999 1.00000
  P8 P 0.00000 0.00000 0.91693 1.00000
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