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Sr4CaNi2

Alexandria ALEX

Alex-ID: agm096791995 · Space group: Imm2 (#44)

Basic Information

Formula
Sr4CaNi2
Alex-ID
agm096791995
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
261.98
ų
Cell a
4.2545
Å
Cell b
5.8903
Å
Cell c
11.0613
Å
α angle
74.59
°
β angle
79.05
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4CaNi2
Sr
4.00 · 57.1%
Ca
1.00 · 14.3%
Ni
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1097
eV/atom
Formation energy
0.0298
eV/atom
Corrected total energy
-20.1195
eV
Raw total energy
-20.1195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0687
eV
DOS at Fermi level
4.6403
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2012_spg2

Decomposition

CaNi2 Sr

Computed at

2025-04-10 16:03:39

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: agm096791995).

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 agm096791995
data_agm096791995
_cell_length_a     4.25447
_cell_length_b     5.89027
_cell_length_c     11.06127
_cell_angle_alpha  74.58987
_cell_angle_beta   79.04645
_cell_angle_gamma  90.02708
_cell_volume       261.98066
_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 0.69729 0.41406 0.24287 1.00000
  Sr2 Sr 0.49868 0.21299 0.64527 1.00000
  Sr3 Sr 0.09920 0.81622 0.43940 1.00000
  Sr4 Sr 0.90119 0.61187 0.84730 1.00000
  Ca1 Ca 0.30814 0.02020 0.03062 1.00000
  Ni1 Ni 0.89375 0.10646 0.85865 1.00000
  Ni2 Ni 0.10176 0.31819 0.43590 1.00000
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