Mn6Ga29
Alexandria ALEXAlex-ID: agm005221890 · Space group: P-1 (#2)
Basic Information
Formula
Mn6Ga29
Alex-ID
agm005221890
Elements
2
Sites
70
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,184.71
ų
Cell a
6.2824
Å
Cell b
9.9350
Å
Cell c
18.9850
Å
α angle
90.52
°
β angle
90.99
°
γ angle
90.43
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Mn6Ga29
Mn
12.00 · 17.1%
Ga
58.00 · 82.9%
Energy & Stability
Energy above hull
0.0047
eV/atom
Formation energy
-0.1416
eV/atom
Corrected total energy
-295.6492
eV
Raw total energy
-295.6492
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
9.8926
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A6B29_1_spg2
Decomposition
MnGa4 Ga
Computed at
2023-01-01 22:41:51.405680
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: agm005221890).
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 agm005221890
data_agm005221890
_cell_length_a 6.28242
_cell_length_b 9.93501
_cell_length_c 18.98505
_cell_angle_alpha 90.52447
_cell_angle_beta 90.98710
_cell_angle_gamma 90.43232
_cell_volume 1184.70762
_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
Mn1 Mn 0.99816 0.15863 0.66474 1.00000
Mn2 Mn 0.00184 0.84137 0.33526 1.00000
Mn3 Mn 0.99545 0.84579 0.99483 1.00000
Mn4 Mn 0.00455 0.15421 0.00517 1.00000
Mn5 Mn 0.50552 0.65417 0.50389 1.00000
Mn6 Mn 0.49448 0.34583 0.49611 1.00000
Mn7 Mn 0.50119 0.33749 0.83500 1.00000
Mn8 Mn 0.49881 0.66251 0.16500 1.00000
Mn9 Mn 0.48936 0.64743 0.82722 1.00000
Mn10 Mn 0.51064 0.35257 0.17278 1.00000
Mn11 Mn 0.01314 0.84984 0.67173 1.00000
Mn12 Mn 0.98686 0.15016 0.32827 1.00000
Ga1 Ga 0.97568 0.42581 0.66280 1.00000
Ga2 Ga 0.02432 0.57419 0.33720 1.00000
Ga3 Ga 0.97247 0.98731 0.22783 1.00000
Ga4 Ga 0.02753 0.01269 0.77217 1.00000
Ga5 Ga 0.95853 0.99245 0.56269 1.00000
Ga6 Ga 0.04147 0.00755 0.43731 1.00000
Ga7 Ga 0.94500 0.60620 0.97749 1.00000
Ga8 Ga 0.05500 0.39380 0.02251 1.00000
Ga9 Ga 0.93941 0.01322 0.89638 1.00000
Ga10 Ga 0.06059 0.98678 0.10362 1.00000
Ga11 Ga 0.81774 0.49055 0.52048 1.00000
Ga12 Ga 0.18226 0.50945 0.47952 1.00000
Ga13 Ga 0.81659 0.51656 0.17175 1.00000
Ga14 Ga 0.18341 0.48344 0.82825 1.00000
Ga15 Ga 0.80734 0.50134 0.84776 1.00000
Ga16 Ga 0.19266 0.49866 0.15224 1.00000
Ga17 Ga 0.77899 0.71309 0.59860 1.00000
Ga18 Ga 0.22101 0.28691 0.40140 1.00000
Ga19 Ga 0.76417 0.74505 0.42122 1.00000
Ga20 Ga 0.23583 0.25495 0.57878 1.00000
Ga21 Ga 0.76301 0.74561 0.75214 1.00000
Ga22 Ga 0.23699 0.25439 0.24786 1.00000
Ga23 Ga 0.75520 0.24643 0.75235 1.00000
Ga24 Ga 0.24480 0.75357 0.24765 1.00000
Ga25 Ga 0.75169 0.75520 0.08277 1.00000
Ga26 Ga 0.24831 0.24480 0.91723 1.00000
Ga27 Ga 0.74969 0.25983 0.92557 1.00000
Ga28 Ga 0.25031 0.74017 0.07443 1.00000
Ga29 Ga 0.74178 0.74993 0.25378 1.00000
Ga30 Ga 0.25822 0.25007 0.74622 1.00000
Ga31 Ga 0.73315 0.23797 0.58039 1.00000
Ga32 Ga 0.26685 0.76203 0.41961 1.00000
Ga33 Ga 0.70628 0.78752 0.90526 1.00000
Ga34 Ga 0.29372 0.21248 0.09474 1.00000
Ga35 Ga 0.69091 0.99487 0.67677 1.00000
Ga36 Ga 0.30909 0.00513 0.32323 1.00000
Ga37 Ga 0.68669 0.99275 0.35141 1.00000
Ga38 Ga 0.31331 0.00725 0.64859 1.00000
Ga39 Ga 0.54686 0.48942 0.72857 1.00000
Ga40 Ga 0.45314 0.51058 0.27143 1.00000
Ga41 Ga 0.54973 0.89436 0.52457 1.00000
Ga42 Ga 0.45027 0.10564 0.47543 1.00000
Ga43 Ga 0.49030 0.92635 0.16011 1.00000
Ga44 Ga 0.50970 0.07365 0.83989 1.00000
Ga45 Ga 0.47346 0.50554 0.93657 1.00000
Ga46 Ga 0.52654 0.49446 0.06343 1.00000
Ga47 Ga 0.45448 0.49379 0.60281 1.00000
Ga48 Ga 0.54552 0.50621 0.39719 1.00000
Ga49 Ga 0.36453 0.85994 0.77227 1.00000
Ga50 Ga 0.63547 0.14006 0.22773 1.00000
Ga51 Ga 0.31300 0.99659 0.98062 1.00000
Ga52 Ga 0.68700 0.00341 0.01938 1.00000
Ga53 Ga 0.24360 0.75681 0.90642 1.00000
Ga54 Ga 0.75640 0.24319 0.09358 1.00000
Ga55 Ga 0.23999 0.74221 0.58592 1.00000
Ga56 Ga 0.76001 0.25779 0.41408 1.00000
Ga57 Ga 0.16825 0.64005 0.71991 1.00000
Ga58 Ga 0.83175 0.35995 0.28009 1.00000
