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CaNb2Te4Cl10O

Alexandria ALEX

Alex-ID: agm005233456 · Space group: C2 (#5)

Basic Information

Formula
CaNb2Te4Cl10O
Alex-ID
agm005233456
Elements
5
Sites
18
Space group
C2 (#5)
Crystal system
monoclinic
Volume
597.02
ų
Cell a
8.2813
Å
Cell b
8.5474
Å
Cell c
8.5583
Å
α angle
85.48
°
β angle
83.69
°
γ angle
83.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNb2Te4Cl10O
Ca
1.00 · 5.6%
Nb
2.00 · 11.1%
Te
4.00 · 22.2%
Cl
10.00 · 55.6%
O
1.00 · 5.6%

Energy & Stability

Energy above hull
0.0958
eV/atom
Formation energy
-1.5372
eV/atom
Corrected total energy
-79.8754
eV
Raw total energy
-79.1731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
9.1621
Total magnetisation
1.3447
μB

Additional Information

Prototype ID

ABC2D4E10_1_spg1

Decomposition

NbCl3O NbCl5 CaCl2 Te

Computed at

2024-10-09 13:35:42

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: agm005233456).

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 agm005233456
data_agm005233456
_cell_length_a     8.28134
_cell_length_b     8.54743
_cell_length_c     8.55830
_cell_angle_alpha  85.47991
_cell_angle_beta   83.69243
_cell_angle_gamma  83.61085
_cell_volume       597.02377
_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 0.49683 0.77735 0.22521 1.00000
  Nb1 Nb 0.51924 0.62992 0.66795 1.00000
  Nb2 Nb 0.46966 0.33435 0.37113 1.00000
  Te1 Te 0.10091 0.96167 0.19647 1.00000
  Te2 Te 0.13605 0.16392 0.93034 1.00000
  Te3 Te 0.89110 0.80406 0.04259 1.00000
  Te4 Te 0.85286 0.06807 0.83778 1.00000
  Cl1 Cl 0.44890 0.13211 0.16973 1.00000
  Cl2 Cl 0.29875 0.54920 0.83566 1.00000
  Cl3 Cl 0.68582 0.16257 0.45612 1.00000
  Cl4 Cl 0.27734 0.53707 0.24306 1.00000
  Cl5 Cl 0.66693 0.47032 0.18216 1.00000
  Cl6 Cl 0.24262 0.23875 0.51987 1.00000
  Cl7 Cl 0.74205 0.47658 0.76709 1.00000
  Cl8 Cl 0.71594 0.75410 0.46790 1.00000
  Cl9 Cl 0.32655 0.82318 0.52948 1.00000
  Cl10 Cl 0.54186 0.83013 0.87093 1.00000
  O1 O 0.49401 0.47951 0.52223 1.00000
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