Mn13Al4Si2(SbO14)2
Alexandria ALEXAlex-ID: agm005229045 · Space group: C2/m (#12)
Basic Information
Formula
Mn13Al4Si2(SbO14)2
Alex-ID
agm005229045
Elements
5
Sites
49
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
594.81
ų
Cell a
11.9681
Å
Cell b
11.9681
Å
Cell c
9.2026
Å
α angle
87.49
°
β angle
87.49
°
γ angle
152.67
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Mn13Al4Si2(SbO14)2
Mn
13.00 · 26.5%
Al
4.00 · 8.2%
Si
2.00 · 4.1%
Sb
2.00 · 4.1%
O
28.00 · 57.1%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.4908
eV/atom
Corrected total energy
-414.1577
eV
Raw total energy
-372.6425
eV
Electronic Structure
Indirect band gap
1.0692
eV
Direct band gap
1.0865
eV
DOS at Fermi level
-0.0240
Total magnetisation
65.0000
μB
Additional Information
Prototype ID
A2B2C4D13E28_0_spg12
Decomposition
Mn13Al4Si2(SbO14)2
Computed at
2022-12-15 13:27:24.477605
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: agm005229045).
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 agm005229045
data_agm005229045
_cell_length_a 11.96810
_cell_length_b 11.96810
_cell_length_c 9.20263
_cell_angle_alpha 87.49283
_cell_angle_beta 87.49283
_cell_angle_gamma 152.66534
_cell_volume 594.81059
_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 0.92948 0.63583 0.64370 1.00000
Mn2 Mn 0.65324 0.79392 0.34975 1.00000
Mn3 Mn 0.36417 0.07052 0.35630 1.00000
Mn4 Mn 0.07052 0.36417 0.35630 1.00000
Mn5 Mn 0.34676 0.20608 0.65025 1.00000
Mn6 Mn 0.28701 0.71299 0.00000 1.00000
Mn7 Mn 0.20608 0.34676 0.65025 1.00000
Mn8 Mn 0.00000 0.00000 0.00000 1.00000
Mn9 Mn 0.42739 0.57261 0.00000 1.00000
Mn10 Mn 0.79392 0.65324 0.34975 1.00000
Mn11 Mn 0.63583 0.92948 0.64370 1.00000
Mn12 Mn 0.57261 0.42739 0.00000 1.00000
Mn13 Mn 0.71299 0.28701 0.00000 1.00000
Al1 Al 0.04648 0.47668 0.68294 1.00000
Al2 Al 0.52332 0.95352 0.31706 1.00000
Al3 Al 0.95352 0.52332 0.31706 1.00000
Al4 Al 0.47668 0.04648 0.68294 1.00000
Si1 Si 0.23657 0.23657 0.31099 1.00000
Si2 Si 0.76343 0.76343 0.68901 1.00000
Sb1 Sb 0.85922 0.14078 0.00000 1.00000
Sb2 Sb 0.14078 0.85922 0.00000 1.00000
O1 O 0.67598 0.98049 0.40062 1.00000
O2 O 0.19511 0.64689 0.35092 1.00000
O3 O 0.94305 0.94305 0.35033 1.00000
O4 O 0.31593 0.31593 0.12883 1.00000
O5 O 0.80489 0.35311 0.64908 1.00000
O6 O 0.32402 0.01951 0.59938 1.00000
O7 O 0.01891 0.60448 0.11734 1.00000
O8 O 0.98109 0.39552 0.88266 1.00000
O9 O 0.68407 0.68407 0.87117 1.00000
O10 O 0.11587 0.27128 0.88482 1.00000
O11 O 0.28610 0.40338 0.38043 1.00000
O12 O 0.01951 0.32402 0.59938 1.00000
O13 O 0.39552 0.98109 0.88266 1.00000
O14 O 0.72872 0.88413 0.11518 1.00000
O15 O 0.59662 0.71390 0.61957 1.00000
O16 O 0.05695 0.05695 0.64967 1.00000
O17 O 0.27128 0.11587 0.88482 1.00000
O18 O 0.88413 0.72872 0.11518 1.00000
O19 O 0.60448 0.01891 0.11734 1.00000
O20 O 0.11778 0.40796 0.12042 1.00000
O21 O 0.88222 0.59204 0.87958 1.00000
O22 O 0.40338 0.28610 0.38043 1.00000
O23 O 0.40796 0.11778 0.12042 1.00000
O24 O 0.64689 0.19511 0.35092 1.00000
O25 O 0.71390 0.59662 0.61957 1.00000
O26 O 0.59204 0.88222 0.87958 1.00000
O27 O 0.98049 0.67598 0.40062 1.00000
O28 O 0.35311 0.80489 0.64908 1.00000
