Navigation

HEAS Data Platform · Materials Science Database

CsNi3Sb2

Alexandria ALEX

Alex-ID: agm014936637 · Space group: C2/m (#12)

Basic Information

Formula
CsNi3Sb2
Alex-ID
agm014936637
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
280.08
ų
Cell a
8.0363
Å
Cell b
8.0363
Å
Cell c
9.6582
Å
α angle
70.61
°
β angle
109.39
°
γ angle
151.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNi3Sb2
Cs
2.00 · 16.7%
Ni
6.00 · 50.0%
Sb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0579
eV/atom
Formation energy
-0.1976
eV/atom
Corrected total energy
-55.2767
eV
Raw total energy
-55.2767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
9.2482
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6_spg12

Decomposition

Ni3Sb CsSb

Computed at

2025-04-14 06:26:59

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: agm014936637).

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 agm014936637
data_agm014936637
_cell_length_a     8.03632
_cell_length_b     8.03632
_cell_length_c     9.65816
_cell_angle_alpha  70.61484
_cell_angle_beta   109.38516
_cell_angle_gamma  151.44950
_cell_volume       280.08005
_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
  Cs1 Cs 0.85456 0.14544 0.96081 1.00000
  Cs2 Cs 0.14544 0.85456 0.03919 1.00000
  Ni1 Ni 0.31253 0.68747 0.53413 1.00000
  Ni2 Ni 0.95362 0.04638 0.58176 1.00000
  Ni3 Ni 0.57383 0.42617 0.60396 1.00000
  Ni4 Ni 0.42617 0.57383 0.39604 1.00000
  Ni5 Ni 0.04638 0.95362 0.41824 1.00000
  Ni6 Ni 0.68747 0.31253 0.46587 1.00000
  Sb1 Sb 0.46570 0.53430 0.74485 1.00000
  Sb2 Sb 0.53430 0.46570 0.25515 1.00000
  Sb3 Sb 0.81371 0.18629 0.35241 1.00000
  Sb4 Sb 0.18629 0.81371 0.64759 1.00000
Get direct link