BaMn9V6O26
Alexandria ALEXAlex-ID: agm006228541 · Space group: Pa-3 (#205)
Basic Information
Formula
BaMn9V6O26
Alex-ID
agm006228541
Elements
4
Sites
168
Space group
Pa-3 (#205)
Crystal system
cubic
Volume
2,177.06
ų
Cell a
12.9606
Å
Cell b
12.9606
Å
Cell c
12.9606
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
BaMn9V6O26
Ba
4.00 · 2.4%
Mn
36.00 · 21.4%
V
24.00 · 14.3%
O
104.00 · 61.9%
Energy & Stability
Energy above hull
0.0388
eV/atom
Formation energy
-2.3094
eV/atom
Corrected total energy
-1,460.2764
eV
Raw total energy
-1,286.3596
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
50.6127
Total magnetisation
172.0000
μB
Additional Information
Prototype ID
AB6C9D26_0_spg205
Decomposition
Mn2V2O7 BaMn2V2O8 Mn3O4
Computed at
2023-11-05 06:35:03
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: agm006228541).
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 agm006228541
data_agm006228541
_cell_length_a 12.96056
_cell_length_b 12.96056
_cell_length_c 12.96056
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2177.06338
_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
Ba1 Ba 0.00000 0.50000 0.50000 1.00000
Ba2 Ba 0.00000 0.00000 0.00000 1.00000
Ba3 Ba 0.50000 0.50000 0.00000 1.00000
Ba4 Ba 0.50000 0.00000 0.50000 1.00000
Mn1 Mn 0.32201 0.82201 0.67799 1.00000
Mn2 Mn 0.67799 0.32201 0.82201 1.00000
Mn3 Mn 0.17799 0.17799 0.17799 1.00000
Mn4 Mn 0.82201 0.67799 0.32201 1.00000
Mn5 Mn 0.67799 0.17799 0.32201 1.00000
Mn6 Mn 0.32201 0.67799 0.17799 1.00000
Mn7 Mn 0.82201 0.82201 0.82201 1.00000
Mn8 Mn 0.17799 0.32201 0.67799 1.00000
Mn9 Mn 0.50000 0.00000 0.00000 1.00000
Mn10 Mn 0.50000 0.50000 0.50000 1.00000
Mn11 Mn 0.00000 0.00000 0.50000 1.00000
Mn12 Mn 0.00000 0.50000 0.00000 1.00000
Mn13 Mn 0.30871 0.00001 0.84085 1.00000
Mn14 Mn 0.69129 0.50001 0.65915 1.00000
Mn15 Mn 0.19129 0.99999 0.34085 1.00000
Mn16 Mn 0.80871 0.49999 0.15915 1.00000
Mn17 Mn 0.84085 0.30871 0.00001 1.00000
Mn18 Mn 0.65915 0.69129 0.50001 1.00000
Mn19 Mn 0.34085 0.19129 0.99999 1.00000
Mn20 Mn 0.15915 0.80871 0.49999 1.00000
Mn21 Mn 0.00001 0.84085 0.30871 1.00000
Mn22 Mn 0.50001 0.65915 0.69129 1.00000
Mn23 Mn 0.99999 0.34085 0.19129 1.00000
Mn24 Mn 0.49999 0.15915 0.80871 1.00000
Mn25 Mn 0.69129 0.99999 0.15915 1.00000
Mn26 Mn 0.30871 0.49999 0.34085 1.00000
Mn27 Mn 0.80871 0.00001 0.65915 1.00000
Mn28 Mn 0.19129 0.50001 0.84085 1.00000
Mn29 Mn 0.15915 0.69129 0.99999 1.00000
Mn30 Mn 0.34085 0.30871 0.49999 1.00000
Mn31 Mn 0.65915 0.80871 0.00001 1.00000
Mn32 Mn 0.84085 0.19129 0.50001 1.00000
Mn33 Mn 0.99999 0.15915 0.69129 1.00000
Mn34 Mn 0.49999 0.34085 0.30871 1.00000
Mn35 Mn 0.00001 0.65915 0.80871 1.00000
Mn36 Mn 0.50001 0.84085 0.19129 1.00000
V1 V 0.07544 0.90445 0.74505 1.00000
V2 V 0.92456 0.40445 0.75495 1.00000
V3 V 0.42456 0.09555 0.24505 1.00000
V4 V 0.57544 0.59555 0.25495 1.00000
V5 V 0.74505 0.07544 0.90445 1.00000
V6 V 0.75495 0.92456 0.40445 1.00000
V7 V 0.24505 0.42456 0.09555 1.00000
V8 V 0.25495 0.57544 0.59555 1.00000
V9 V 0.90445 0.74505 0.07544 1.00000
V10 V 0.40445 0.75495 0.92456 1.00000
V11 V 0.09555 0.24505 0.42456 1.00000
V12 V 0.59555 0.25495 0.57544 1.00000
V13 V 0.92456 0.09555 0.25495 1.00000
V14 V 0.07544 0.59555 0.24505 1.00000
V15 V 0.57544 0.90445 0.75495 1.00000
V16 V 0.42456 0.40445 0.74505 1.00000
V17 V 0.25495 0.92456 0.09555 1.00000
V18 V 0.24505 0.07544 0.59555 1.00000
V19 V 0.75495 0.57544 0.90445 1.00000
V20 V 0.74505 0.42456 0.40445 1.00000
V21 V 0.09555 0.25495 0.92456 1.00000
V22 V 0.59555 0.24505 0.07544 1.00000
V23 V 0.90445 0.75495 0.57544 1.00000
V24 V 0.40445 0.74505 0.42456 1.00000
O1 O 0.14571 0.97468 0.83185 1.00000
O2 O 0.85429 0.47468 0.66815 1.00000
O3 O 0.35429 0.02532 0.33185 1.00000
O4 O 0.64571 0.52532 0.16815 1.00000
O5 O 0.83185 0.14571 0.97468 1.00000
O6 O 0.66815 0.85429 0.47468 1.00000
O7 O 0.33185 0.35429 0.02532 1.00000
O8 O 0.16815 0.64571 0.52532 1.00000
O9 O 0.97468 0.83185 0.14571 1.00000
O10 O 0.47468 0.66815 0.85429 1.00000
O11 O 0.02532 0.33185 0.35429 1.00000
O12 O 0.52532 0.16815 0.64571 1.00000
O13 O 0.85429 0.02532 0.16815 1.00000
O14 O 0.14571 0.52532 0.33185 1.00000
O15 O 0.64571 0.97468 0.66815 1.00000
O16 O 0.35429 0.47468 0.83185 1.00000
O17 O 0.16815 0.85429 0.02532 1.00000
O18 O 0.33185 0.14571 0.52532 1.00000
O19 O 0.66815 0.64571 0.97468 1.00000
O20 O 0.83185 0.35429 0.47468 1.00000
O21 O 0.02532 0.16815 0.85429 1.00000
O22 O 0.52532 0.33185 0.14571 1.00000
O23 O 0.97468 0.66815 0.64571 1.00000
O24 O 0.47468 0.83185 0.35429 1.00000
O25 O 0.31863 0.99157 0.67463 1.00000
O26 O 0.68137 0.49157 0.82537 1.00000
O27 O 0.18137 0.00843 0.17463 1.00000
O28 O 0.81863 0.50843 0.32537 1.00000
O29 O 0.67463 0.31863 0.99157 1.00000
O30 O 0.82537 0.68137 0.49157 1.00000
O31 O 0.17463 0.18137 0.00843 1.00000
O32 O 0.32537 0.81863 0.50843 1.00000
O33 O 0.99157 0.67463 0.31863 1.00000
O34 O 0.49157 0.82537 0.68137 1.00000
O35 O 0.00843 0.17463 0.18137 1.00000
O36 O 0.50843 0.32537 0.81863 1.00000
O37 O 0.68137 0.00843 0.32537 1.00000
O38 O 0.31863 0.50843 0.17463 1.00000
O39 O 0.81863 0.99157 0.82537 1.00000
O40 O 0.18137 0.49157 0.67463 1.00000
O41 O 0.32537 0.68137 0.00843 1.00000
O42 O 0.17463 0.31863 0.50843 1.00000
O43 O 0.82537 0.81863 0.99157 1.00000
O44 O 0.67463 0.18137 0.49157 1.00000
O45 O 0.00843 0.32537 0.68137 1.00000
O46 O 0.50843 0.17463 0.31863 1.00000
O47 O 0.99157 0.82537 0.81863 1.00000
O48 O 0.49157 0.67463 0.18137 1.00000
O49 O 0.35286 0.14714 0.85286 1.00000
O50 O 0.64714 0.64714 0.64714 1.00000
O51 O 0.14714 0.85286 0.35286 1.00000
O52 O 0.85286 0.35286 0.14714 1.00000
O53 O 0.64714 0.85286 0.14714 1.00000
O54 O 0.35286 0.35286 0.35286 1.00000
O55 O 0.85286 0.14714 0.64714 1.00000
O56 O 0.14714 0.64714 0.85286 1.00000
O57 O 0.50158 0.99406 0.83050 1.00000
O58 O 0.49842 0.49406 0.66950 1.00000
O59 O 0.99842 0.00594 0.33050 1.00000
O60 O 0.00158 0.50594 0.16950 1.00000
O61 O 0.83050 0.50158 0.99406 1.00000
O62 O 0.66950 0.49842 0.49406 1.00000
O63 O 0.33050 0.99842 0.00594 1.00000
O64 O 0.16950 0.00158 0.50594 1.00000
O65 O 0.99406 0.83050 0.50158 1.00000
O66 O 0.49406 0.66950 0.49842 1.00000
O67 O 0.00594 0.33050 0.99842 1.00000
O68 O 0.50594 0.16950 0.00158 1.00000
O69 O 0.49842 0.00594 0.16950 1.00000
O70 O 0.50158 0.50594 0.33050 1.00000
O71 O 0.00158 0.99406 0.66950 1.00000
O72 O 0.99842 0.49406 0.83050 1.00000
O73 O 0.16950 0.49842 0.00594 1.00000
O74 O 0.33050 0.50158 0.50594 1.00000
O75 O 0.66950 0.00158 0.99406 1.00000
O76 O 0.83050 0.99842 0.49406 1.00000
O77 O 0.00594 0.16950 0.49842 1.00000
O78 O 0.50594 0.33050 0.50158 1.00000
O79 O 0.99406 0.66950 0.00158 1.00000
O80 O 0.49406 0.83050 0.99842 1.00000
O81 O 0.33367 0.83587 0.84278 1.00000
O82 O 0.66633 0.33587 0.65722 1.00000
O83 O 0.16633 0.16413 0.34278 1.00000
O84 O 0.83367 0.66413 0.15722 1.00000
O85 O 0.84278 0.33367 0.83587 1.00000
O86 O 0.65722 0.66633 0.33587 1.00000
O87 O 0.34278 0.16633 0.16413 1.00000
O88 O 0.15722 0.83367 0.66413 1.00000
O89 O 0.83587 0.84278 0.33367 1.00000
O90 O 0.33587 0.65722 0.66633 1.00000
O91 O 0.16413 0.34278 0.16633 1.00000
O92 O 0.66413 0.15722 0.83367 1.00000
O93 O 0.66633 0.16413 0.15722 1.00000
O94 O 0.33367 0.66413 0.34278 1.00000
O95 O 0.83367 0.83587 0.65722 1.00000
O96 O 0.16633 0.33587 0.84278 1.00000
O97 O 0.15722 0.66633 0.16413 1.00000
O98 O 0.34278 0.33367 0.66413 1.00000
O99 O 0.65722 0.83367 0.83587 1.00000
O100 O 0.84278 0.16633 0.33587 1.00000
O101 O 0.16413 0.15722 0.66633 1.00000
O102 O 0.66413 0.34278 0.33367 1.00000
O103 O 0.83587 0.65722 0.83367 1.00000
O104 O 0.33587 0.84278 0.16633 1.00000
