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HEAS Data Platform · Materials Science Database

Ca8Ni17Sb14

Alexandria ALEX

Alex-ID: agm017381300 · Space group: I4cm (#108)

Alexandria Database API

Basic Information

Formula
Ca8Ni17Sb14
Alex-ID
agm017381300
Elements
3
Sites
78
Space group
I4cm (#108)
Crystal system
tetragonal
Volume
1,512.45
ų
Cell a
13.4325
Å
Cell b
13.4325
Å
Cell c
13.4325
Å
α angle
126.57
°
β angle
126.57
°
γ angle
78.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8Ni17Sb14
Ca
16.00 · 20.5%
Ni
34.00 · 43.6%
Sb
28.00 · 35.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5101
eV/atom
Corrected total energy
-383.8971
eV
Raw total energy
-383.8971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
48.9465
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

A8B14C17_0_spg108

Decomposition

Ca8Ni17Sb14

Computed at

2025-03-19 08:16:10.601582

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: agm017381300).

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 agm017381300
data_agm017381300
_cell_length_a     13.43250
_cell_length_b     13.43250
_cell_length_c     13.43250
_cell_angle_alpha  126.56615
_cell_angle_beta   126.56615
_cell_angle_gamma  78.95961
_cell_volume       1512.45433
_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 0.06282 0.56282 0.98738 1.00000
  Ca2 Ca 0.57544 0.07544 0.01262 1.00000
  Ca3 Ca 0.07544 0.06282 0.50000 1.00000
  Ca4 Ca 0.56282 0.57544 0.50000 1.00000
  Ca5 Ca 0.82714 0.82714 0.00000 1.00000
  Ca6 Ca 0.32714 0.32714 0.00000 1.00000
  Ca7 Ca 0.32261 0.82261 0.50000 1.00000
  Ca8 Ca 0.82261 0.32261 0.50000 1.00000
  Ca9 Ca 0.58039 0.82337 0.25398 1.00000
  Ca10 Ca 0.56939 0.32641 0.74602 1.00000
  Ca11 Ca 0.32641 0.58039 0.75702 1.00000
  Ca12 Ca 0.08039 0.82641 0.75702 1.00000
  Ca13 Ca 0.82337 0.56939 0.24298 1.00000
  Ca14 Ca 0.06939 0.32337 0.24298 1.00000
  Ca15 Ca 0.82641 0.06939 0.74602 1.00000
  Ca16 Ca 0.32337 0.08039 0.25398 1.00000
  Ni1 Ni 0.90487 0.14364 0.27792 1.00000
  Ni2 Ni 0.86572 0.62695 0.72208 1.00000
  Ni3 Ni 0.62695 0.90487 0.76123 1.00000
  Ni4 Ni 0.40487 0.12695 0.76123 1.00000
  Ni5 Ni 0.14364 0.86572 0.23877 1.00000
  Ni6 Ni 0.36572 0.64364 0.23877 1.00000
  Ni7 Ni 0.12695 0.36572 0.72208 1.00000
  Ni8 Ni 0.64364 0.40487 0.27792 1.00000
  Ni9 Ni 0.81982 0.31982 0.73751 1.00000
  Ni10 Ni 0.58231 0.08231 0.26249 1.00000
  Ni11 Ni 0.08231 0.81982 0.50000 1.00000
  Ni12 Ni 0.31982 0.58231 0.50000 1.00000
  Ni13 Ni 0.07436 0.57436 0.75133 1.00000
  Ni14 Ni 0.82303 0.32303 0.24867 1.00000
  Ni15 Ni 0.32303 0.07436 0.50000 1.00000
  Ni16 Ni 0.57436 0.82303 0.50000 1.00000
  Ni17 Ni 0.75267 0.25267 0.96958 1.00000
  Ni18 Ni 0.28309 0.78309 0.03042 1.00000
  Ni19 Ni 0.78309 0.75267 0.50000 1.00000
  Ni20 Ni 0.25267 0.28309 0.50000 1.00000
  Ni21 Ni 0.82026 0.81551 0.23989 1.00000
  Ni22 Ni 0.57562 0.58037 0.76011 1.00000
  Ni23 Ni 0.58037 0.82026 0.00475 1.00000
  Ni24 Ni 0.32026 0.08037 0.00475 1.00000
  Ni25 Ni 0.81551 0.57562 0.99525 1.00000
  Ni26 Ni 0.07562 0.31551 0.99525 1.00000
  Ni27 Ni 0.08037 0.07562 0.76011 1.00000
  Ni28 Ni 0.31551 0.32026 0.23989 1.00000
  Ni29 Ni 0.31853 0.81853 0.74606 1.00000
  Ni30 Ni 0.07247 0.57247 0.25394 1.00000
  Ni31 Ni 0.57247 0.31853 0.50000 1.00000
  Ni32 Ni 0.81853 0.07247 0.50000 1.00000
  Ni33 Ni 0.99803 0.99803 0.00000 1.00000
  Ni34 Ni 0.49803 0.49803 0.00000 1.00000
  Sb1 Sb 0.01380 0.75927 0.24354 1.00000
  Sb2 Sb 0.51573 0.77026 0.75646 1.00000
  Sb3 Sb 0.77026 0.01380 0.25453 1.00000
  Sb4 Sb 0.51380 0.27026 0.25453 1.00000
  Sb5 Sb 0.75927 0.51573 0.74547 1.00000
  Sb6 Sb 0.01573 0.25927 0.74547 1.00000
  Sb7 Sb 0.27026 0.01573 0.75646 1.00000
  Sb8 Sb 0.25927 0.51380 0.24354 1.00000
  Sb9 Sb 0.09603 0.07094 0.27584 1.00000
  Sb10 Sb 0.79510 0.82019 0.72416 1.00000
  Sb11 Sb 0.82019 0.09603 0.02510 1.00000
  Sb12 Sb 0.59603 0.32019 0.02510 1.00000
  Sb13 Sb 0.07094 0.79510 0.97490 1.00000
  Sb14 Sb 0.29510 0.57094 0.97490 1.00000
  Sb15 Sb 0.32019 0.29510 0.72416 1.00000
  Sb16 Sb 0.57094 0.59603 0.27584 1.00000
  Sb17 Sb 0.62404 0.62404 0.00000 1.00000
  Sb18 Sb 0.12404 0.12404 0.00000 1.00000
  Sb19 Sb 0.55506 0.05506 0.68732 1.00000
  Sb20 Sb 0.36774 0.86774 0.31268 1.00000
  Sb21 Sb 0.86774 0.55506 0.50000 1.00000
  Sb22 Sb 0.05506 0.36774 0.50000 1.00000
  Sb23 Sb 0.12709 0.62709 0.50000 1.00000
  Sb24 Sb 0.62709 0.12709 0.50000 1.00000
  Sb25 Sb 0.88252 0.38252 0.99084 1.00000
  Sb26 Sb 0.39168 0.89168 0.00916 1.00000
  Sb27 Sb 0.89168 0.88252 0.50000 1.00000
  Sb28 Sb 0.38252 0.39168 0.50000 1.00000
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