Mn13Co3Br16
Alexandria ALEXAlex-ID: agm008404352 · Space group: Pnnm (#58)
Basic Information
Formula
Mn13Co3Br16
Alex-ID
agm008404352
Elements
3
Sites
64
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
1,714.05
ų
Cell a
8.0816
Å
Cell b
10.7756
Å
Cell c
19.6827
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Mn13Co3Br16
Mn
26.00 · 40.6%
Co
6.00 · 9.4%
Br
32.00 · 50.0%
Energy & Stability
Energy above hull
0.2255
eV/atom
Formation energy
-0.3655
eV/atom
Corrected total energy
-358.0751
eV
Raw total energy
-358.0751
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
12.0392
Total magnetisation
122.0359
μB
Additional Information
Prototype ID
A3B13C16_2_spg58
Decomposition
Mn3Co Mn3Co2 MnBr2
Computed at
2024-06-04 23:29:48.249701
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: agm008404352).
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 agm008404352
data_agm008404352
_cell_length_a 8.08160
_cell_length_b 10.77560
_cell_length_c 19.68270
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1714.04928
_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 0.81507 0.60259 0.39874 1.00000
Mn2 Mn 0.81507 0.39741 0.60126 1.00000
Mn3 Mn 0.68493 0.10259 0.10126 1.00000
Mn4 Mn 0.68493 0.89741 0.89874 1.00000
Mn5 Mn 0.18493 0.39741 0.60126 1.00000
Mn6 Mn 0.18493 0.60259 0.39874 1.00000
Mn7 Mn 0.31507 0.89741 0.89874 1.00000
Mn8 Mn 0.31507 0.10259 0.10126 1.00000
Mn9 Mn 0.81169 0.31675 0.44376 1.00000
Mn10 Mn 0.81169 0.68325 0.55624 1.00000
Mn11 Mn 0.68831 0.81675 0.05624 1.00000
Mn12 Mn 0.68831 0.18325 0.94376 1.00000
Mn13 Mn 0.18831 0.68325 0.55624 1.00000
Mn14 Mn 0.18831 0.31675 0.44376 1.00000
Mn15 Mn 0.31169 0.18325 0.94376 1.00000
Mn16 Mn 0.31169 0.81675 0.05624 1.00000
Mn17 Mn 0.50000 0.31601 0.52700 1.00000
Mn18 Mn 0.50000 0.68399 0.47300 1.00000
Mn19 Mn 0.00000 0.81601 0.97300 1.00000
Mn20 Mn 0.00000 0.18399 0.02700 1.00000
Mn21 Mn 0.50000 0.44824 0.39678 1.00000
Mn22 Mn 0.50000 0.55176 0.60322 1.00000
Mn23 Mn 0.00000 0.94824 0.10322 1.00000
Mn24 Mn 0.00000 0.05176 0.89678 1.00000
Mn25 Mn 0.00000 0.00000 0.50000 1.00000
Mn26 Mn 0.50000 0.50000 0.00000 1.00000
Co1 Co 0.68775 0.50000 0.50000 1.00000
Co2 Co 0.81225 0.00000 0.00000 1.00000
Co3 Co 0.31225 0.50000 0.50000 1.00000
Co4 Co 0.18775 0.00000 0.00000 1.00000
Co5 Co 0.00000 0.50000 0.50000 1.00000
Co6 Co 0.50000 0.00000 0.00000 1.00000
Br1 Br 0.00000 0.14095 0.38980 1.00000
Br2 Br 0.00000 0.85905 0.61020 1.00000
Br3 Br 0.50000 0.64095 0.11020 1.00000
Br4 Br 0.50000 0.35905 0.88980 1.00000
Br5 Br 0.76248 0.40580 0.32001 1.00000
Br6 Br 0.76248 0.59420 0.67999 1.00000
Br7 Br 0.73752 0.90580 0.17999 1.00000
Br8 Br 0.73752 0.09420 0.82001 1.00000
Br9 Br 0.23752 0.59420 0.67999 1.00000
Br10 Br 0.23752 0.40580 0.32001 1.00000
Br11 Br 0.26248 0.09420 0.82001 1.00000
Br12 Br 0.26248 0.90580 0.17999 1.00000
Br13 Br 0.76976 0.15448 0.55131 1.00000
Br14 Br 0.76976 0.84552 0.44869 1.00000
Br15 Br 0.73024 0.65448 0.94869 1.00000
Br16 Br 0.73024 0.34552 0.05131 1.00000
Br17 Br 0.23024 0.84552 0.44869 1.00000
Br18 Br 0.23024 0.15448 0.55131 1.00000
Br19 Br 0.26976 0.34552 0.05131 1.00000
Br20 Br 0.26976 0.65448 0.94869 1.00000
Br21 Br 0.00000 0.69743 0.30924 1.00000
Br22 Br 0.00000 0.30257 0.69076 1.00000
Br23 Br 0.50000 0.19743 0.19076 1.00000
Br24 Br 0.50000 0.80257 0.80924 1.00000
Br25 Br 0.50000 0.19716 0.41077 1.00000
Br26 Br 0.50000 0.80284 0.58923 1.00000
Br27 Br 0.00000 0.69716 0.08923 1.00000
Br28 Br 0.00000 0.30284 0.91077 1.00000
Br29 Br 0.50000 0.32213 0.65954 1.00000
Br30 Br 0.50000 0.67787 0.34046 1.00000
Br31 Br 0.00000 0.82213 0.84046 1.00000
Br32 Br 0.00000 0.17787 0.15954 1.00000
