Ca5Si8Ni17

Alexandria ALEX

Alex-ID: agm008097481 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula

Ca5Si8Ni17

Alex-ID

agm008097481

Elements

Sites

Space group

Amm2 (#38)

Crystal system

orthorhombic

Volume

432.43

Å³

Cell a

13.1564

Cell b

13.1564

Cell c

3.9431

α angle

90.00

β angle

90.00

γ angle

140.68

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca5Si8Ni17

5.00 · 16.7%

8.00 · 26.7%

17.00 · 56.7%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.5519

eV/atom

Corrected total energy

-168.2778

Raw total energy

-168.2778

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0324

DOS at Fermi level

15.6485

Total magnetisation

-0.0002

μB

Additional Information

Prototype ID

A5B8C17_0_spg38

Decomposition

Ca5Si8Ni17

Computed at

2024-12-30 02:41:29

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: agm008097481).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008097481
data_agm008097481
_cell_length_a     13.15639
_cell_length_b     13.15639
_cell_length_c     3.94311
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  140.68485
_cell_volume       432.43170
_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
  Ca1 Ca 0.39069 0.17708 0.50000 1.00000
  Ca2 Ca 0.17708 0.39069 0.50000 1.00000
  Ca3 Ca 0.21316 0.82542 0.00000 1.00000
  Ca4 Ca 0.82542 0.21316 0.00000 1.00000
  Ca5 Ca 0.77441 0.77441 0.00000 1.00000
  Si1 Si 0.00910 0.84126 0.50000 1.00000
  Si2 Si 0.84126 0.00910 0.50000 1.00000
  Si3 Si 0.04596 0.52965 0.50000 1.00000
  Si4 Si 0.52965 0.04596 0.50000 1.00000
  Si5 Si 0.68935 0.41333 0.00000 1.00000
  Si6 Si 0.41333 0.68935 0.00000 1.00000
  Si7 Si 0.50517 0.50517 0.50000 1.00000
  Si8 Si 0.23857 0.23857 0.00000 1.00000
  Ni1 Ni 0.95556 0.62488 0.50000 1.00000
  Ni2 Ni 0.62488 0.95556 0.50000 1.00000
  Ni3 Ni 0.72468 0.33092 0.50000 1.00000
  Ni4 Ni 0.33092 0.72468 0.50000 1.00000
  Ni5 Ni 0.71211 0.54428 0.50000 1.00000
  Ni6 Ni 0.54428 0.71211 0.50000 1.00000
  Ni7 Ni 0.11463 0.98783 0.00000 1.00000
  Ni8 Ni 0.98783 0.11463 0.00000 1.00000
  Ni9 Ni 0.91108 0.69088 0.00000 1.00000
  Ni10 Ni 0.69088 0.91108 0.00000 1.00000
  Ni11 Ni 0.91597 0.48627 0.00000 1.00000
  Ni12 Ni 0.48627 0.91597 0.00000 1.00000
  Ni13 Ni 0.55794 0.15749 0.00000 1.00000
  Ni14 Ni 0.15749 0.55794 0.00000 1.00000
  Ni15 Ni 0.51876 0.42012 0.00000 1.00000
  Ni16 Ni 0.42012 0.51876 0.00000 1.00000
  Ni17 Ni 0.07219 0.07219 0.50000 1.00000

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