Zr2MnBr9
Alexandria ALEXAlex-ID: agm071556949 · Space group: P4_332 (#212)
Basic Information
Formula
Zr2MnBr9
Alex-ID
agm071556949
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,735.02
ų
Cell a
12.0162
Å
Cell b
12.0162
Å
Cell c
12.0162
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Zr2MnBr9
Zr
8.00 · 16.7%
Mn
4.00 · 8.3%
Br
36.00 · 75.0%
Energy & Stability
Energy above hull
0.0609
eV/atom
Formation energy
-1.1823
eV/atom
Corrected total energy
-222.0356
eV
Raw total energy
-222.0356
eV
Electronic Structure
Indirect band gap
0.7519
eV
Direct band gap
0.7563
eV
DOS at Fermi level
-0.8830
Total magnetisation
16.0000
μB
Additional Information
Prototype ID
AB2C9_360_spg212
Decomposition
MnBr2 ZrBr4 Mn
Computed at
2024-09-10 08:20:30.846304
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: agm071556949).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm071556949
data_agm071556949
_cell_length_a 12.01623
_cell_length_b 12.01623
_cell_length_c 12.01623
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1735.01869
_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 0.77101 0.77101 0.77101 1.00000
Zr2 Zr 0.72899 0.22899 0.27101 1.00000
Zr3 Zr 0.22899 0.27101 0.72899 1.00000
Zr4 Zr 0.27101 0.72899 0.22899 1.00000
Zr5 Zr 0.02101 0.52101 0.97899 1.00000
Zr6 Zr 0.47899 0.47899 0.47899 1.00000
Zr7 Zr 0.52101 0.97899 0.02101 1.00000
Zr8 Zr 0.97899 0.02101 0.52101 1.00000
Mn1 Mn 0.62500 0.62500 0.62500 1.00000
Mn2 Mn 0.87500 0.37500 0.12500 1.00000
Mn3 Mn 0.37500 0.12500 0.87500 1.00000
Mn4 Mn 0.12500 0.87500 0.37500 1.00000
Br1 Br 0.62500 0.02705 0.22295 1.00000
Br2 Br 0.87500 0.97295 0.72295 1.00000
Br3 Br 0.37500 0.52705 0.27705 1.00000
Br4 Br 0.12500 0.47295 0.77705 1.00000
Br5 Br 0.22295 0.62500 0.02705 1.00000
Br6 Br 0.72295 0.87500 0.97295 1.00000
Br7 Br 0.27705 0.37500 0.52705 1.00000
Br8 Br 0.77705 0.12500 0.47295 1.00000
Br9 Br 0.02705 0.22295 0.62500 1.00000
Br10 Br 0.97295 0.72295 0.87500 1.00000
Br11 Br 0.52705 0.27705 0.37500 1.00000
Br12 Br 0.47295 0.77705 0.12500 1.00000
Br13 Br 0.63812 0.61849 0.84762 1.00000
Br14 Br 0.86188 0.38151 0.34762 1.00000
Br15 Br 0.36188 0.11849 0.65238 1.00000
Br16 Br 0.13812 0.88151 0.15238 1.00000
Br17 Br 0.84762 0.63812 0.61849 1.00000
Br18 Br 0.34762 0.86188 0.38151 1.00000
Br19 Br 0.65238 0.36188 0.11849 1.00000
Br20 Br 0.15238 0.13812 0.88151 1.00000
Br21 Br 0.61849 0.84762 0.63812 1.00000
Br22 Br 0.38151 0.34762 0.86188 1.00000
Br23 Br 0.11849 0.65238 0.36188 1.00000
Br24 Br 0.88151 0.15238 0.13812 1.00000
Br25 Br 0.86849 0.38812 0.90238 1.00000
Br26 Br 0.63151 0.61188 0.40238 1.00000
Br27 Br 0.36849 0.11188 0.09762 1.00000
Br28 Br 0.13151 0.88812 0.59762 1.00000
Br29 Br 0.88812 0.59762 0.13151 1.00000
Br30 Br 0.11188 0.09762 0.36849 1.00000
Br31 Br 0.61188 0.40238 0.63151 1.00000
Br32 Br 0.38812 0.90238 0.86849 1.00000
Br33 Br 0.09762 0.36849 0.11188 1.00000
Br34 Br 0.59762 0.13151 0.88812 1.00000
Br35 Br 0.90238 0.86849 0.38812 1.00000
Br36 Br 0.40238 0.63151 0.61188 1.00000
