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CaLaCdInNiS

Alexandria ALEX

Alex-ID: agm002129232 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
CaLaCdInNiS
Alex-ID
agm002129232
Elements
6
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
150.47
ų
Cell a
4.2479
Å
Cell b
5.3600
Å
Cell c
7.2039
Å
α angle
88.42
°
β angle
90.00
°
γ angle
66.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLaCdInNiS
Ni
1.00 · 16.7%
La
1.00 · 16.7%
Ca
1.00 · 16.7%
Cd
1.00 · 16.7%
S
1.00 · 16.7%
In
1.00 · 16.7%

Energy & Stability

Energy above hull
0.3045
eV/atom
Formation energy
-0.7916
eV/atom
Corrected total energy
-25.2838
eV
Raw total energy
-24.6203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1624
eV
DOS at Fermi level
2.7348
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCDEF_534_spg8

Decomposition

LaInNi2 La(InNi)2 LaCdIn La13Cd58 CaS

Computed at

2021-11-16 16:34:51

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: agm002129232).

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 agm002129232
data_agm002129232
_cell_length_a     4.24795
_cell_length_b     5.36003
_cell_length_c     7.20393
_cell_angle_alpha  88.41586
_cell_angle_beta   90.00193
_cell_angle_gamma  66.60536
_cell_volume       150.47449
_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
  Ni1 Ni 0.23091 0.75225 0.85693 1.00000
  La1 La 0.50623 0.19809 0.84040 1.00000
  Ca1 Ca 0.78989 0.63154 0.17654 1.00000
  Cd1 Cd 0.08625 0.03780 0.50131 1.00000
  S1 S 0.09016 0.02913 0.10861 1.00000
  In1 In 0.79073 0.62937 0.62898 1.00000
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