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Zr2H2Br7

Alexandria ALEX

Alex-ID: agm005570239 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Zr2H2Br7
Alex-ID
agm005570239
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
350.56
ų
Cell a
7.5563
Å
Cell b
7.1444
Å
Cell c
7.1444
Å
α angle
66.32
°
β angle
95.90
°
γ angle
95.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2H2Br7
Zr
2.00 · 18.2%
H
2.00 · 18.2%
Br
7.00 · 63.6%

Energy & Stability

Energy above hull
0.5250
eV/atom
Formation energy
-0.6265
eV/atom
Corrected total energy
-42.1773
eV
Raw total energy
-42.1773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
2.4873
Total magnetisation
2.0119
μB

Additional Information

Prototype ID

A2B2C7_302_spg12

Decomposition

ZrH2Br3 ZrBr4

Computed at

2023-06-04 14:01:21.552230

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: agm005570239).

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 agm005570239
data_agm005570239
_cell_length_a     7.55627
_cell_length_b     7.14444
_cell_length_c     7.14444
_cell_angle_alpha  66.32464
_cell_angle_beta   95.89877
_cell_angle_gamma  95.89946
_cell_volume       350.56044
_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 0.96732 0.75785 0.75785 1.00000
  Zr2 Zr 0.03268 0.24215 0.24215 1.00000
  H1 H 0.50000 0.79114 0.20886 1.00000
  H2 H 0.50000 0.20886 0.79114 1.00000
  Br1 Br 0.23098 0.92920 0.49402 1.00000
  Br2 Br 0.76902 0.50597 0.07080 1.00000
  Br3 Br 0.76902 0.07080 0.50598 1.00000
  Br4 Br 0.23098 0.49403 0.92920 1.00000
  Br5 Br 0.00000 0.00000 0.00000 1.00000
  Br6 Br 0.79971 0.56459 0.56459 1.00000
  Br7 Br 0.20029 0.43541 0.43541 1.00000
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