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Nb2Cr(InTe3)2

Alexandria ALEX

Alex-ID: agm004587792 · Space group: C2/m (#12)

Basic Information

Formula
Nb2Cr(InTe3)2
Alex-ID
agm004587792
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
338.29
ų
Cell a
6.6651
Å
Cell b
6.6651
Å
Cell c
10.0854
Å
α angle
102.72
°
β angle
102.72
°
γ angle
122.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2Cr(InTe3)2
Nb
2.00 · 18.2%
Cr
1.00 · 9.1%
In
2.00 · 18.2%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1353
eV/atom
Formation energy
-0.2376
eV/atom
Corrected total energy
-56.7653
eV
Raw total energy
-56.7653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0222
eV
DOS at Fermi level
3.3953
Total magnetisation
2.2528
μB

Additional Information

Prototype ID

AB2C2D6_384_spg12

Decomposition

NbTe2 Cr InTe

Computed at

2022-06-23 13:48:20.517242

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: agm004587792).

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 agm004587792
data_agm004587792
_cell_length_a     6.66510
_cell_length_b     6.66510
_cell_length_c     10.08536
_cell_angle_alpha  102.71816
_cell_angle_beta   102.71816
_cell_angle_gamma  122.04411
_cell_volume       338.29046
_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
  Nb1 Nb 0.37313 0.62687 0.50000 1.00000
  Nb2 Nb 0.62687 0.37313 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  In1 In 0.77337 0.22663 0.00000 1.00000
  In2 In 0.22663 0.77337 0.00000 1.00000
  Te1 Te 0.85027 0.85027 0.72098 1.00000
  Te2 Te 0.10211 0.44817 0.67200 1.00000
  Te3 Te 0.14973 0.14973 0.27902 1.00000
  Te4 Te 0.44817 0.10211 0.67200 1.00000
  Te5 Te 0.89789 0.55183 0.32800 1.00000
  Te6 Te 0.55183 0.89789 0.32800 1.00000
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