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NaZr2Te4Br10O

Alexandria ALEX

Alex-ID: agm010222909 · Space group: P1 (#1)

Basic Information

Formula
NaZr2Te4Br10O
Alex-ID
agm010222909
Elements
5
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
730.75
ų
Cell a
7.9264
Å
Cell b
7.7368
Å
Cell c
12.0103
Å
α angle
87.12
°
β angle
96.35
°
γ angle
88.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaZr2Te4Br10O
Na
1.00 · 5.6%
Zr
2.00 · 11.1%
Te
4.00 · 22.2%
Br
10.00 · 55.6%
O
1.00 · 5.6%

Energy & Stability

Energy above hull
0.0459
eV/atom
Formation energy
-1.0981
eV/atom
Corrected total energy
-72.4339
eV
Raw total energy
-71.7316
eV

Electronic Structure

Indirect band gap
0.2212
eV
Direct band gap
0.4191
eV
DOS at Fermi level
1.6910
Total magnetisation
1.0197
μB

Additional Information

Prototype ID

ABC2D4E10_109_spg1

Decomposition

Zr2TeBr12 Na2ZrBr6 Te2Br ZrBr4 ZrO2

Computed at

2024-05-15 13:31:04.534024

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: agm010222909).

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 agm010222909
data_agm010222909
_cell_length_a     7.92638
_cell_length_b     7.73683
_cell_length_c     12.01033
_cell_angle_alpha  87.12422
_cell_angle_beta   96.34722
_cell_angle_gamma  88.56310
_cell_volume       730.75003
_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
  Na1 Na 0.01885 0.51828 0.57274 1.00000
  Zr1 Zr 0.56347 0.41033 0.66742 1.00000
  Zr2 Zr 0.35505 0.53794 0.36519 1.00000
  Te1 Te 0.29827 0.00947 0.17578 1.00000
  Te2 Te 0.38389 0.03216 0.94347 1.00000
  Te3 Te 0.99986 0.19935 0.09808 1.00000
  Te4 Te 0.06143 0.17266 0.87863 1.00000
  Br1 Br 0.16869 0.68772 0.14664 1.00000
  Br2 Br 0.30620 0.55786 0.75298 1.00000
  Br3 Br 0.09407 0.32759 0.36447 1.00000
  Br4 Br 0.60237 0.73022 0.31020 1.00000
  Br5 Br 0.49163 0.31365 0.22191 1.00000
  Br6 Br 0.18771 0.78811 0.44548 1.00000
  Br7 Br 0.39759 0.09918 0.70303 1.00000
  Br8 Br 0.81557 0.21228 0.61116 1.00000
  Br9 Br 0.73592 0.69147 0.66144 1.00000
  Br10 Br 0.71134 0.35335 0.89291 1.00000
  O1 O 0.45810 0.44172 0.50991 1.00000
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