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CsNbReTeH

Alexandria ALEX

Alex-ID: agm002080903 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
CsNbReTeH
Alex-ID
agm002080903
Elements
5
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
266.53
ų
Cell a
8.1801
Å
Cell b
4.4667
Å
Cell c
7.7110
Å
α angle
90.00
°
β angle
108.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNbReTeH
Cs
2.00 · 20.0%
Nb
2.00 · 20.0%
Re
2.00 · 20.0%
Te
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.6459
eV/atom
Formation energy
0.1053
eV/atom
Corrected total energy
-58.4589
eV
Raw total energy
-58.4589
eV

Electronic Structure

Indirect band gap
0.0786
eV
Direct band gap
0.0794
eV
DOS at Fermi level
1.3110
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE_882_spg8

Decomposition

Cs3NbTe4 NbRe Cs2ReH9 Cs2Te Re

Computed at

2021-11-09 09:24:52.598097

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: agm002080903).

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 agm002080903
data_agm002080903
_cell_length_a     8.18012
_cell_length_b     4.46672
_cell_length_c     7.71096
_cell_angle_alpha  90.00000
_cell_angle_beta   108.91883
_cell_angle_gamma  90.00000
_cell_volume       266.52510
_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
  Cs1 Cs 0.15130 0.00000 0.01885 1.00000
  Cs2 Cs 0.15130 0.50000 0.51885 1.00000
  Nb1 Nb 0.72889 0.00000 0.54185 1.00000
  Nb2 Nb 0.72889 0.50000 0.04185 1.00000
  Re1 Re 0.72497 0.00000 0.19966 1.00000
  Re2 Re 0.72497 0.50000 0.69966 1.00000
  Te1 Te 0.52495 0.00000 0.81383 1.00000
  Te2 Te 0.52495 0.50000 0.31383 1.00000
  H1 H 0.90165 0.00000 0.40545 1.00000
  H2 H 0.90165 0.50000 0.90545 1.00000
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