CaNi2Te3(ClO4)2

Alexandria ALEX

Alex-ID: agm010743347 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

CaNi2Te3(ClO4)2

Alex-ID

agm010743347

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

1,134.95

Å³

Cell a

8.8651

Cell b

6.6644

Cell c

19.7299

α angle

76.82

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CaNi2Te3(ClO4)2

4.00 · 6.3%

8.00 · 12.5%

12.00 · 18.8%

8.00 · 12.5%

32.00 · 50.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.6544

eV/atom

Corrected total energy

-366.5347

Raw total energy

-326.7494

Electronic Structure

Indirect band gap

3.2874

Direct band gap

3.2893

DOS at Fermi level

0.0000

Total magnetisation

15.7868

μB

Additional Information

Prototype ID

AB2C2D3E8_19_spg14

Decomposition

CaNi2Te3(ClO4)2

Computed at

2024-09-13 12:47:58.651963

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: agm010743347).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010743347
data_agm010743347
_cell_length_a     8.86508
_cell_length_b     6.66442
_cell_length_c     19.72995
_cell_angle_alpha  76.81918
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1134.94884
_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 0.48862 0.47835 0.27651 1.00000
  Ca2 Ca 0.51138 0.52165 0.72349 1.00000
  Ca3 Ca 0.98862 0.52165 0.22349 1.00000
  Ca4 Ca 0.01138 0.47835 0.77651 1.00000
  Ni1 Ni 0.82879 0.21048 0.68852 1.00000
  Ni2 Ni 0.32879 0.78952 0.81148 1.00000
  Ni3 Ni 0.11776 0.94289 0.68074 1.00000
  Ni4 Ni 0.88224 0.05711 0.31926 1.00000
  Ni5 Ni 0.17121 0.78952 0.31148 1.00000
  Ni6 Ni 0.67121 0.21048 0.18852 1.00000
  Ni7 Ni 0.61776 0.05711 0.81926 1.00000
  Ni8 Ni 0.38224 0.94289 0.18074 1.00000
  Te1 Te 0.51808 0.91756 0.35923 1.00000
  Te2 Te 0.84488 0.55678 0.38848 1.00000
  Te3 Te 0.65512 0.55678 0.88848 1.00000
  Te4 Te 0.31698 0.25562 0.87373 1.00000
  Te5 Te 0.15512 0.44322 0.61152 1.00000
  Te6 Te 0.81698 0.74438 0.62627 1.00000
  Te7 Te 0.48192 0.08244 0.64077 1.00000
  Te8 Te 0.34488 0.44322 0.11152 1.00000
  Te9 Te 0.68302 0.74438 0.12627 1.00000
  Te10 Te 0.01808 0.08244 0.14077 1.00000
  Te11 Te 0.18302 0.25562 0.37373 1.00000
  Te12 Te 0.98192 0.91756 0.85923 1.00000
  Cl1 Cl 0.18255 0.07587 0.55735 1.00000
  Cl2 Cl 0.27948 0.66145 0.93438 1.00000
  Cl3 Cl 0.81745 0.92413 0.44265 1.00000
  Cl4 Cl 0.31745 0.07587 0.05735 1.00000
  Cl5 Cl 0.68255 0.92413 0.94265 1.00000
  Cl6 Cl 0.22052 0.66145 0.43438 1.00000
  Cl7 Cl 0.72052 0.33855 0.06562 1.00000
  Cl8 Cl 0.77948 0.33855 0.56562 1.00000
  O1 O 0.89742 0.81568 0.13830 1.00000
  O2 O 0.08766 0.65119 0.65968 1.00000
  O3 O 0.10258 0.18432 0.86170 1.00000
  O4 O 0.56586 0.75587 0.81343 1.00000
  O5 O 0.70987 0.51136 0.20282 1.00000
  O6 O 0.84702 0.09810 0.79896 1.00000
  O7 O 0.65298 0.09810 0.29896 1.00000
  O8 O 0.11202 0.07248 0.32123 1.00000
  O9 O 0.15298 0.90190 0.20104 1.00000
  O10 O 0.79013 0.51136 0.70282 1.00000
  O11 O 0.60116 0.16805 0.71022 1.00000
  O12 O 0.06586 0.24413 0.68657 1.00000
  O13 O 0.29013 0.48864 0.79718 1.00000
  O14 O 0.14366 0.39197 0.14532 1.00000
  O15 O 0.34702 0.90190 0.70104 1.00000
  O16 O 0.89884 0.16805 0.21022 1.00000
  O17 O 0.10116 0.83195 0.78978 1.00000
  O18 O 0.35634 0.39197 0.64532 1.00000
  O19 O 0.93414 0.75587 0.31343 1.00000
  O20 O 0.58766 0.34881 0.84032 1.00000
  O21 O 0.43414 0.24413 0.18657 1.00000
  O22 O 0.61202 0.92752 0.17877 1.00000
  O23 O 0.91234 0.34881 0.34032 1.00000
  O24 O 0.41234 0.65119 0.15968 1.00000
  O25 O 0.64366 0.60803 0.35468 1.00000
  O26 O 0.20987 0.48864 0.29718 1.00000
  O27 O 0.60258 0.81568 0.63830 1.00000
  O28 O 0.39742 0.18432 0.36170 1.00000
  O29 O 0.38798 0.07248 0.82123 1.00000
  O30 O 0.85634 0.60803 0.85468 1.00000
  O31 O 0.88798 0.92752 0.67877 1.00000
  O32 O 0.39884 0.83195 0.28978 1.00000

Get direct link