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ZrMnBr

Alexandria ALEX

Alex-ID: agm005677983 · Space group: R-3m (#166)

Basic Information

Formula
ZrMnBr
Alex-ID
agm005677983
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
134.93
ų
Cell a
3.6991
Å
Cell b
3.6991
Å
Cell c
11.5802
Å
α angle
90.22
°
β angle
98.97
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrMnBr
Zr
2.00 · 33.3%
Mn
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
-0.7169
eV/atom
Corrected total energy
-43.0827
eV
Raw total energy
-43.0827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1092
eV
DOS at Fermi level
3.7264
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_317_spg166

Decomposition

Zr6MnBr14 ZrMn2 ZrBr

Computed at

2023-06-17 20:27:36.567807

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: agm005677983).

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 agm005677983
data_agm005677983
_cell_length_a     3.69914
_cell_length_b     3.69914
_cell_length_c     11.58018
_cell_angle_alpha  90.21543
_cell_angle_beta   98.97184
_cell_angle_gamma  120.00200
_cell_volume       134.92747
_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 0.89186 0.44397 0.33583 1.00000
  Zr2 Zr 0.10814 0.55603 0.66417 1.00000
  Mn1 Mn 0.31955 0.15952 0.47907 1.00000
  Mn2 Mn 0.68045 0.84048 0.52093 1.00000
  Br1 Br 0.55203 0.27993 0.83196 1.00000
  Br2 Br 0.44797 0.72007 0.16804 1.00000
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