Mg149Br
Alexandria ALEXAlex-ID: agm006229397 · Space group: P-6m2 (#187)
Basic Information
Formula
Mg149Br
Alex-ID
agm006229397
Elements
2
Sites
150
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
3,465.61
ų
Cell a
15.9323
Å
Cell b
15.9323
Å
Cell c
15.7649
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Mg149Br
Mg
149.00 · 99.3%
Br
1.00 · 0.7%
Energy & Stability
Energy above hull
0.0127
eV/atom
Formation energy
-0.0022
eV/atom
Corrected total energy
-239.5940
eV
Raw total energy
-239.5939
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
66.0130
Total magnetisation
-0.0001
μB
Additional Information
Prototype ID
AB149_0_spg187
Decomposition
MgBr2 Mg
Computed at
2023-11-06 01:45:07
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: agm006229397).
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 agm006229397
data_agm006229397
_cell_length_a 15.93232
_cell_length_b 15.93233
_cell_length_c 15.76487
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00001
_cell_volume 3465.60725
_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
Mg1 Mg 0.20365 0.00100 0.00000 1.00000
Mg2 Mg 0.79735 0.00100 0.00000 1.00000
Mg3 Mg 0.40015 0.20007 0.00000 1.00000
Mg4 Mg 0.79993 0.20007 0.00000 1.00000
Mg5 Mg 0.60007 0.20015 0.00000 1.00000
Mg6 Mg 0.20365 0.20265 0.00000 1.00000
Mg7 Mg 0.99900 0.20265 0.00000 1.00000
Mg8 Mg 0.60007 0.39992 0.00000 1.00000
Mg9 Mg 0.79985 0.39993 0.00000 1.00000
Mg10 Mg 0.19906 0.39813 0.00000 1.00000
Mg11 Mg 0.40121 0.40179 0.00000 1.00000
Mg12 Mg 0.00058 0.40179 0.00000 1.00000
Mg13 Mg 0.59821 0.59879 0.00000 1.00000
Mg14 Mg 0.00058 0.59879 0.00000 1.00000
Mg15 Mg 0.79993 0.59985 0.00000 1.00000
Mg16 Mg 0.20021 0.60011 0.00000 1.00000
Mg17 Mg 0.39989 0.60011 0.00000 1.00000
Mg18 Mg 0.79735 0.79635 0.00000 1.00000
Mg19 Mg 0.99900 0.79635 0.00000 1.00000
Mg20 Mg 0.39989 0.79979 0.00000 1.00000
Mg21 Mg 0.60187 0.80094 0.00000 1.00000
Mg22 Mg 0.19906 0.80094 0.00000 1.00000
Mg23 Mg 0.59821 0.99942 0.00000 1.00000
Mg24 Mg 0.40121 0.99942 0.00000 1.00000
Mg25 Mg 0.66667 0.33333 0.16683 1.00000
Mg26 Mg 0.46601 0.13296 0.16682 1.00000
Mg27 Mg 0.66695 0.13296 0.16682 1.00000
Mg28 Mg 0.46601 0.33305 0.16682 1.00000
Mg29 Mg 0.86704 0.33305 0.16682 1.00000
Mg30 Mg 0.66695 0.53399 0.16682 1.00000
Mg31 Mg 0.86704 0.53399 0.16682 1.00000
Mg32 Mg 0.26640 0.53281 0.16672 1.00000
Mg33 Mg 0.46719 0.73360 0.16672 1.00000
Mg34 Mg 0.26640 0.73360 0.16672 1.00000
Mg35 Mg 0.26666 0.33321 0.16680 1.00000
Mg36 Mg 0.06655 0.33321 0.16680 1.00000
Mg37 Mg 0.66679 0.73334 0.16680 1.00000
Mg38 Mg 0.06655 0.73334 0.16680 1.00000
Mg39 Mg 0.66679 0.93345 0.16680 1.00000
Mg40 Mg 0.26666 0.93345 0.16680 1.00000
Mg41 Mg 0.86720 0.13280 0.16662 1.00000
Mg42 Mg 0.26561 0.13280 0.16662 1.00000
Mg43 Mg 0.86720 0.73439 0.16662 1.00000
Mg44 Mg 0.46670 0.53330 0.16747 1.00000
Mg45 Mg 0.06661 0.53330 0.16747 1.00000
Mg46 Mg 0.46670 0.93339 0.16747 1.00000
Mg47 Mg 0.06768 0.13536 0.16931 1.00000
Mg48 Mg 0.86464 0.93232 0.16931 1.00000
Mg49 Mg 0.06768 0.93232 0.16931 1.00000
Mg50 Mg 0.00000 0.00000 0.33216 1.00000
Mg51 Mg 0.80011 0.19989 0.33303 1.00000
Mg52 Mg 0.39979 0.19989 0.33303 1.00000
Mg53 Mg 0.80011 0.60021 0.33303 1.00000
Mg54 Mg 0.59986 0.19972 0.33345 1.00000
Mg55 Mg 0.80028 0.40014 0.33345 1.00000
Mg56 Mg 0.59986 0.40014 0.33345 1.00000
Mg57 Mg 0.19981 0.39962 0.33318 1.00000
Mg58 Mg 0.19981 0.80019 0.33318 1.00000
Mg59 Mg 0.60038 0.80019 0.33318 1.00000
Mg60 Mg 0.19974 0.59987 0.33353 1.00000
Mg61 Mg 0.40013 0.59987 0.33353 1.00000
Mg62 Mg 0.40013 0.80026 0.33353 1.00000
Mg63 Mg 0.40020 0.99998 0.33345 1.00000
Mg64 Mg 0.59978 0.99998 0.33345 1.00000
Mg65 Mg 0.40020 0.40022 0.33345 1.00000
Mg66 Mg 0.00002 0.40022 0.33345 1.00000
Mg67 Mg 0.00002 0.59980 0.33345 1.00000
Mg68 Mg 0.59978 0.59980 0.33345 1.00000
Mg69 Mg 0.79956 0.00009 0.33418 1.00000
Mg70 Mg 0.20053 0.00009 0.33418 1.00000
Mg71 Mg 0.20053 0.20044 0.33418 1.00000
Mg72 Mg 0.99991 0.20044 0.33418 1.00000
Mg73 Mg 0.79956 0.79947 0.33418 1.00000
Mg74 Mg 0.99991 0.79947 0.33418 1.00000
Mg75 Mg 0.06670 0.13340 0.50000 1.00000
Mg76 Mg 0.26685 0.13343 0.50000 1.00000
Mg77 Mg 0.86657 0.13343 0.50000 1.00000
Mg78 Mg 0.46679 0.13360 0.50000 1.00000
Mg79 Mg 0.66681 0.13360 0.50000 1.00000
Mg80 Mg 0.46679 0.33319 0.50000 1.00000
Mg81 Mg 0.86640 0.33319 0.50000 1.00000
Mg82 Mg 0.66667 0.33333 0.50000 1.00000
Mg83 Mg 0.06675 0.33355 0.50000 1.00000
Mg84 Mg 0.26680 0.33355 0.50000 1.00000
Mg85 Mg 0.66681 0.53321 0.50000 1.00000
Mg86 Mg 0.86640 0.53321 0.50000 1.00000
Mg87 Mg 0.06694 0.53347 0.50000 1.00000
Mg88 Mg 0.46653 0.53347 0.50000 1.00000
Mg89 Mg 0.26685 0.53369 0.50000 1.00000
Mg90 Mg 0.86657 0.73315 0.50000 1.00000
Mg91 Mg 0.46631 0.73315 0.50000 1.00000
Mg92 Mg 0.26685 0.73315 0.50000 1.00000
Mg93 Mg 0.66645 0.73320 0.50000 1.00000
Mg94 Mg 0.06675 0.73320 0.50000 1.00000
Mg95 Mg 0.26680 0.93325 0.50000 1.00000
Mg96 Mg 0.66645 0.93325 0.50000 1.00000
Mg97 Mg 0.46653 0.93306 0.50000 1.00000
Mg98 Mg 0.86660 0.93330 0.50000 1.00000
Mg99 Mg 0.06670 0.93330 0.50000 1.00000
Mg100 Mg 0.79956 0.00009 0.66582 1.00000
Mg101 Mg 0.20053 0.00009 0.66582 1.00000
Mg102 Mg 0.20053 0.20044 0.66582 1.00000
Mg103 Mg 0.99991 0.20044 0.66582 1.00000
Mg104 Mg 0.79956 0.79947 0.66582 1.00000
Mg105 Mg 0.99991 0.79947 0.66582 1.00000
Mg106 Mg 0.40020 0.99998 0.66655 1.00000
Mg107 Mg 0.59978 0.99998 0.66655 1.00000
Mg108 Mg 0.40020 0.40022 0.66655 1.00000
Mg109 Mg 0.00002 0.40022 0.66655 1.00000
Mg110 Mg 0.00002 0.59980 0.66655 1.00000
Mg111 Mg 0.59978 0.59980 0.66655 1.00000
Mg112 Mg 0.19974 0.59987 0.66647 1.00000
Mg113 Mg 0.40013 0.59987 0.66647 1.00000
Mg114 Mg 0.40013 0.80026 0.66647 1.00000
Mg115 Mg 0.19981 0.39962 0.66682 1.00000
Mg116 Mg 0.19981 0.80019 0.66682 1.00000
Mg117 Mg 0.60038 0.80019 0.66682 1.00000
Mg118 Mg 0.59986 0.19972 0.66655 1.00000
Mg119 Mg 0.80028 0.40014 0.66655 1.00000
Mg120 Mg 0.59986 0.40014 0.66655 1.00000
Mg121 Mg 0.80011 0.19989 0.66697 1.00000
Mg122 Mg 0.39979 0.19989 0.66697 1.00000
Mg123 Mg 0.80011 0.60021 0.66697 1.00000
Mg124 Mg 0.00000 0.00000 0.66784 1.00000
Mg125 Mg 0.06768 0.13536 0.83069 1.00000
Mg126 Mg 0.86464 0.93232 0.83069 1.00000
Mg127 Mg 0.06768 0.93232 0.83069 1.00000
Mg128 Mg 0.46670 0.53330 0.83253 1.00000
Mg129 Mg 0.06661 0.53330 0.83253 1.00000
Mg130 Mg 0.46670 0.93339 0.83253 1.00000
Mg131 Mg 0.86720 0.13280 0.83338 1.00000
Mg132 Mg 0.26561 0.13280 0.83338 1.00000
Mg133 Mg 0.86720 0.73439 0.83338 1.00000
Mg134 Mg 0.26666 0.33321 0.83320 1.00000
Mg135 Mg 0.06655 0.33321 0.83320 1.00000
Mg136 Mg 0.66679 0.73334 0.83320 1.00000
Mg137 Mg 0.06655 0.73334 0.83320 1.00000
Mg138 Mg 0.66679 0.93345 0.83320 1.00000
Mg139 Mg 0.26666 0.93345 0.83320 1.00000
Mg140 Mg 0.26640 0.53281 0.83328 1.00000
Mg141 Mg 0.46719 0.73360 0.83328 1.00000
Mg142 Mg 0.26640 0.73360 0.83328 1.00000
Mg143 Mg 0.46601 0.13296 0.83318 1.00000
Mg144 Mg 0.66695 0.13296 0.83318 1.00000
Mg145 Mg 0.46601 0.33305 0.83318 1.00000
Mg146 Mg 0.86704 0.33305 0.83318 1.00000
Mg147 Mg 0.66695 0.53399 0.83318 1.00000
Mg148 Mg 0.86704 0.53399 0.83318 1.00000
Mg149 Mg 0.66667 0.33333 0.83317 1.00000
Br1 Br 0.00000 0.00000 0.00000 1.00000
