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Sr2Ca7Ni3

Alexandria ALEX

Alex-ID: agm101856447 · Space group: P1 (#1)

Basic Information

Formula
Sr2Ca7Ni3
Alex-ID
agm101856447
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
406.65
ų
Cell a
6.8765
Å
Cell b
7.2779
Å
Cell c
10.7333
Å
α angle
67.35
°
β angle
62.48
°
γ angle
60.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ca7Ni3
Sr
2.00 · 16.7%
Ca
7.00 · 58.3%
Ni
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1259
eV/atom
Formation energy
0.0270
eV/atom
Corrected total energy
-34.4215
eV
Raw total energy
-34.4215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
9.3024
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_746_spg1

Decomposition

Ca2Ni Sr Ca

Computed at

2025-05-15 19:20:21

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: agm101856447).

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 agm101856447
data_agm101856447
_cell_length_a     6.87648
_cell_length_b     7.27786
_cell_length_c     10.73327
_cell_angle_alpha  67.35451
_cell_angle_beta   62.47738
_cell_angle_gamma  60.72422
_cell_volume       406.64504
_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 0.68359 0.68854 0.07297 1.00000
  Sr2 Sr 0.33472 0.32875 0.94381 1.00000
  Ca1 Ca 0.52326 0.39379 0.50399 1.00000
  Ca2 Ca 0.14948 0.02533 0.34033 1.00000
  Ca3 Ca 0.70851 0.11308 0.20500 1.00000
  Ca4 Ca 0.07651 0.55932 0.32776 1.00000
  Ca5 Ca 0.33479 0.91827 0.79445 1.00000
  Ca6 Ca 0.93286 0.92355 0.68545 1.00000
  Ca7 Ca 0.90109 0.42780 0.70104 1.00000
  Ni1 Ni 0.82725 0.06207 0.92405 1.00000
  Ni2 Ni 0.71366 0.92201 0.50099 1.00000
  Ni3 Ni 0.31428 0.13748 0.50019 1.00000
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