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HEAS Data Platform · Materials Science Database

SrIn6Ni7

Alexandria ALEX

Alex-ID: agm013168643 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
SrIn6Ni7
Alex-ID
agm013168643
Elements
3
Sites
56
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
974.66
ų
Cell a
8.8439
Å
Cell b
8.8439
Å
Cell c
12.4627
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrIn6Ni7
Sr
4.00 · 7.1%
In
24.00 · 42.9%
Ni
28.00 · 50.0%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
-0.1697
eV/atom
Corrected total energy
-244.6827
eV
Raw total energy
-244.6827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
42.6693
Total magnetisation
0.0027
μB

Additional Information

Prototype ID

AB6C7_17_spg63

Decomposition

InNi SrIn2 Ni

Computed at

2024-05-30 16:22:11.691513

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: agm013168643).

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 agm013168643
data_agm013168643
_cell_length_a     8.84385
_cell_length_b     8.84385
_cell_length_c     12.46267
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.80401
_cell_volume       974.65561
_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 0.25257 0.74743 0.50000 1.00000
  Sr2 Sr 0.74743 0.25257 0.50000 1.00000
  Sr3 Sr 0.74743 0.25257 0.00000 1.00000
  Sr4 Sr 0.25257 0.74743 0.00000 1.00000
  In1 In 0.88406 0.60711 0.43729 1.00000
  In2 In 0.60711 0.88406 0.43729 1.00000
  In3 In 0.60711 0.88406 0.06271 1.00000
  In4 In 0.10522 0.10522 0.43352 1.00000
  In5 In 0.26671 0.53622 0.25000 1.00000
  In6 In 0.39289 0.11594 0.93729 1.00000
  In7 In 0.11219 0.82658 0.75000 1.00000
  In8 In 0.11594 0.39289 0.56271 1.00000
  In9 In 0.17342 0.88781 0.25000 1.00000
  In10 In 0.10522 0.10522 0.06648 1.00000
  In11 In 0.44706 0.44706 0.88655 1.00000
  In12 In 0.55294 0.55294 0.38655 1.00000
  In13 In 0.88406 0.60711 0.06271 1.00000
  In14 In 0.11594 0.39289 0.93729 1.00000
  In15 In 0.46378 0.73329 0.75000 1.00000
  In16 In 0.89478 0.89478 0.93352 1.00000
  In17 In 0.53622 0.26671 0.25000 1.00000
  In18 In 0.73329 0.46378 0.75000 1.00000
  In19 In 0.89478 0.89478 0.56648 1.00000
  In20 In 0.82658 0.11219 0.75000 1.00000
  In21 In 0.44706 0.44706 0.61345 1.00000
  In22 In 0.55294 0.55294 0.11345 1.00000
  In23 In 0.39289 0.11594 0.56271 1.00000
  In24 In 0.88781 0.17342 0.25000 1.00000
  Ni1 Ni 0.10064 0.10064 0.85014 1.00000
  Ni2 Ni 0.54739 0.21239 0.75000 1.00000
  Ni3 Ni 0.39068 0.04515 0.35282 1.00000
  Ni4 Ni 0.27328 0.27328 0.75000 1.00000
  Ni5 Ni 0.39068 0.04515 0.14718 1.00000
  Ni6 Ni 0.22123 0.22123 0.25000 1.00000
  Ni7 Ni 0.33601 0.33601 0.08541 1.00000
  Ni8 Ni 0.89936 0.89936 0.35014 1.00000
  Ni9 Ni 0.33601 0.33601 0.41459 1.00000
  Ni10 Ni 0.65157 0.99723 0.25000 1.00000
  Ni11 Ni 0.34843 0.00277 0.75000 1.00000
  Ni12 Ni 0.95485 0.60932 0.64718 1.00000
  Ni13 Ni 0.04515 0.39068 0.35282 1.00000
  Ni14 Ni 0.21239 0.54739 0.75000 1.00000
  Ni15 Ni 0.78761 0.45261 0.25000 1.00000
  Ni16 Ni 0.04515 0.39068 0.14718 1.00000
  Ni17 Ni 0.60932 0.95485 0.64718 1.00000
  Ni18 Ni 0.72672 0.72672 0.25000 1.00000
  Ni19 Ni 0.95485 0.60932 0.85282 1.00000
  Ni20 Ni 0.00277 0.34843 0.75000 1.00000
  Ni21 Ni 0.60932 0.95485 0.85282 1.00000
  Ni22 Ni 0.45261 0.78761 0.25000 1.00000
  Ni23 Ni 0.89936 0.89936 0.14986 1.00000
  Ni24 Ni 0.99723 0.65157 0.25000 1.00000
  Ni25 Ni 0.10064 0.10064 0.64986 1.00000
  Ni26 Ni 0.66399 0.66399 0.91459 1.00000
  Ni27 Ni 0.66399 0.66399 0.58541 1.00000
  Ni28 Ni 0.77877 0.77877 0.75000 1.00000
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