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NaCaSb4

Alexandria ALEX

Alex-ID: agm005776835 · Space group: C2/c (#15)

Basic Information

Formula
NaCaSb4
Alex-ID
agm005776835
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
363.32
ų
Cell a
6.1729
Å
Cell b
6.1601
Å
Cell c
10.1078
Å
α angle
107.74
°
β angle
83.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCaSb4
Na
2.00 · 16.7%
Ca
2.00 · 16.7%
Sb
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1658
eV/atom
Formation energy
-0.2499
eV/atom
Corrected total energy
-42.6201
eV
Raw total energy
-42.6201
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
4.2845
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_3228_spg15

Decomposition

CaSb2 Sb NaSb

Computed at

2023-07-30 17:21:02.487612

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: agm005776835).

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 agm005776835
data_agm005776835
_cell_length_a     6.17289
_cell_length_b     6.16014
_cell_length_c     10.10784
_cell_angle_alpha  107.74123
_cell_angle_beta   83.30166
_cell_angle_gamma  89.99997
_cell_volume       363.32410
_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
  Na1 Na 0.75000 0.14861 1.00000 1.00000
  Na2 Na 0.25000 0.85139 0.00000 1.00000
  Ca1 Ca 0.50000 0.00000 0.50000 1.00000
  Ca2 Ca 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.03744 0.91926 0.34265 1.00000
  Sb2 Sb 0.53744 0.42339 0.34265 1.00000
  Sb3 Sb 0.18240 0.44306 0.15573 1.00000
  Sb4 Sb 0.68241 0.71267 0.15573 1.00000
  Sb5 Sb 0.81760 0.55694 0.84427 1.00000
  Sb6 Sb 0.31759 0.28733 0.84427 1.00000
  Sb7 Sb 0.96256 0.08074 0.65735 1.00000
  Sb8 Sb 0.46256 0.57661 0.65735 1.00000
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