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ZrTe3Br5

Alexandria ALEX

Alex-ID: agm072416765 · Space group: P1 (#1)

Basic Information

Formula
ZrTe3Br5
Alex-ID
agm072416765
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
375.49
ų
Cell a
3.9755
Å
Cell b
9.2414
Å
Cell c
11.2416
Å
α angle
94.18
°
β angle
89.71
°
γ angle
114.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTe3Br5
Zr
1.00 · 11.1%
Te
3.00 · 33.3%
Br
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1381
eV/atom
Formation energy
-0.6784
eV/atom
Corrected total energy
-32.4429
eV
Raw total energy
-32.4429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1087_spg8

Decomposition

Te2Br ZrBr4 Te

Computed at

2024-09-23 20:20:05.854162

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: agm072416765).

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 agm072416765
data_agm072416765
_cell_length_a     3.97555
_cell_length_b     9.24136
_cell_length_c     11.24160
_cell_angle_alpha  94.18376
_cell_angle_beta   89.70993
_cell_angle_gamma  114.22593
_cell_volume       375.49417
_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
  Zr1 Zr 0.92296 0.91945 0.00367 1.00000
  Te1 Te 0.98940 0.95056 0.52135 1.00000
  Te2 Te 0.46176 0.51041 0.52247 1.00000
  Te3 Te 0.21769 0.71953 0.41680 1.00000
  Br1 Br 0.72517 0.22981 0.51565 1.00000
  Br2 Br 0.54071 0.04501 0.15084 1.00000
  Br3 Br 0.30090 0.78936 0.85931 1.00000
  Br4 Br 0.67931 0.66684 0.11871 1.00000
  Br5 Br 0.16210 0.16905 0.89120 1.00000
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