MgZn2Bi6Ru8O27
Alexandria ALEXAlex-ID: agm005267688 · Space group: P1 (#1)
Basic Information
Formula
MgZn2Bi6Ru8O27
Alex-ID
agm005267688
Elements
5
Sites
44
Space group
P1 (#1)
Crystal system
triclinic
Volume
564.87
ų
Cell a
7.4147
Å
Cell b
10.3377
Å
Cell c
7.3700
Å
α angle
90.38
°
β angle
90.65
°
γ angle
89.99
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
MgZn2Bi6Ru8O27
Mg
1.00 · 2.3%
Zn
2.00 · 4.5%
Bi
6.00 · 13.6%
Ru
8.00 · 18.2%
O
27.00 · 61.4%
Energy & Stability
Energy above hull
0.1199
eV/atom
Formation energy
-1.4959
eV/atom
Corrected total energy
-301.3362
eV
Raw total energy
-282.3744
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
21.0293
Total magnetisation
0.4980
μB
Additional Information
Prototype ID
AB2C6D8E27_1_spg1
Decomposition
Bi2Ru2O7 ZnO MgO Ru RuO2
Computed at
2024-10-07 02:44:16
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: agm005267688).
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 agm005267688
data_agm005267688
_cell_length_a 7.41465
_cell_length_b 10.33769
_cell_length_c 7.37003
_cell_angle_alpha 90.37614
_cell_angle_beta 90.64803
_cell_angle_gamma 89.99000
_cell_volume 564.86790
_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 0.52038 0.75920 0.50326 1.00000
Zn1 Zn 0.81354 0.27828 0.72575 1.00000
Zn2 Zn 0.92267 0.99625 0.57978 1.00000
Bi1 Bi 0.21778 0.76446 0.23869 1.00000
Bi2 Bi 0.76719 0.23660 0.23783 1.00000
Bi3 Bi 0.22286 0.76166 0.76328 1.00000
Bi4 Bi 0.50347 0.49000 0.98283 1.00000
Bi5 Bi 0.00403 0.48975 0.00224 1.00000
Bi6 Bi 0.48609 0.05014 0.51594 1.00000
Ru1 Ru 0.24953 0.25344 0.24522 1.00000
Ru2 Ru 0.75814 0.74583 0.76134 1.00000
Ru3 Ru 0.75957 0.74908 0.23844 1.00000
Ru4 Ru 0.24269 0.25186 0.74976 1.00000
Ru5 Ru 0.50126 0.99367 0.00474 1.00000
Ru6 Ru 0.00700 0.50282 0.49792 1.00000
Ru7 Ru 0.99308 0.00528 0.99943 1.00000
Ru8 Ru 0.50108 0.48860 0.50022 1.00000
O1 O 0.24605 0.91778 0.99882 1.00000
O2 O 0.75476 0.40956 0.51486 1.00000
O3 O 0.24380 0.33294 0.99890 1.00000
O4 O 0.76686 0.83737 0.50290 1.00000
O5 O 0.55984 0.62403 0.30985 1.00000
O6 O 0.00814 0.13008 0.77112 1.00000
O7 O 0.95818 0.62714 0.70134 1.00000
O8 O 0.44089 0.12103 0.20211 1.00000
O9 O 0.54831 0.62073 0.70419 1.00000
O10 O 0.04082 0.14237 0.17656 1.00000
O11 O 0.95914 0.62725 0.29472 1.00000
O12 O 0.41500 0.10966 0.80191 1.00000
O13 O 0.74305 0.06874 0.02063 1.00000
O14 O 0.25580 0.56903 0.49391 1.00000
O15 O 0.74700 0.66293 0.00023 1.00000
O16 O 0.25324 0.18124 0.49655 1.00000
O17 O 0.44479 0.37213 0.70905 1.00000
O18 O 0.95500 0.87326 0.18428 1.00000
O19 O 0.03965 0.37737 0.28911 1.00000
O20 O 0.55277 0.87072 0.79798 1.00000
O21 O 0.45336 0.37035 0.29570 1.00000
O22 O 0.95568 0.87416 0.80267 1.00000
O23 O 0.05563 0.38372 0.70566 1.00000
O24 O 0.54992 0.86860 0.19755 1.00000
O25 O 0.75532 0.34829 0.98024 1.00000
O26 O 0.30572 0.88105 0.50194 1.00000
O27 O 0.25244 0.62529 0.00056 1.00000
