Mn16As48Pb
Alexandria ALEXAlex-ID: agm008242452 · Space group: C2/m (#12)
Basic Information
Formula
Mn16As48Pb
Alex-ID
agm008242452
Elements
3
Sites
65
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,229.62
ų
Cell a
7.3655
Å
Cell b
7.3655
Å
Cell c
24.0434
Å
α angle
89.99
°
β angle
89.99
°
γ angle
70.51
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Mn16As48Pb
Mn
16.00 · 24.6%
As
48.00 · 73.8%
Pb
1.00 · 1.5%
Energy & Stability
Energy above hull
0.0434
eV/atom
Formation energy
-0.1082
eV/atom
Corrected total energy
-380.6339
eV
Raw total energy
-380.6338
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
37.1041
Total magnetisation
29.8934
μB
Additional Information
Prototype ID
AB16C48_0_spg12
Decomposition
MnAs2 As2Pb3 As
Computed at
2024-10-14 09:08:00.875074
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: agm008242452).
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 agm008242452
data_agm008242452
_cell_length_a 7.36549
_cell_length_b 7.36549
_cell_length_c 24.04338
_cell_angle_alpha 89.98798
_cell_angle_beta 89.98798
_cell_angle_gamma 70.50958
_cell_volume 1229.61983
_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 0.24647 0.75571 0.12437 1.00000
Mn2 Mn 0.74946 0.25010 0.37500 1.00000
Mn3 Mn 0.25054 0.74990 0.62500 1.00000
Mn4 Mn 0.75353 0.24429 0.87563 1.00000
Mn5 Mn 0.00083 0.49942 0.25082 1.00000
Mn6 Mn 0.50000 0.00000 0.50000 1.00000
Mn7 Mn 0.99917 0.50058 0.74918 1.00000
Mn8 Mn 0.50000 0.00000 0.00000 1.00000
Mn9 Mn 0.49942 0.00083 0.25082 1.00000
Mn10 Mn 0.00000 0.50000 0.50000 1.00000
Mn11 Mn 0.50058 0.99917 0.74918 1.00000
Mn12 Mn 0.00000 0.50000 0.00000 1.00000
Mn13 Mn 0.75571 0.24647 0.12437 1.00000
Mn14 Mn 0.25010 0.74946 0.37500 1.00000
Mn15 Mn 0.74990 0.25054 0.62500 1.00000
Mn16 Mn 0.24429 0.75353 0.87563 1.00000
As1 As 0.18486 0.48361 0.16664 1.00000
As2 As 0.67890 0.97591 0.41398 1.00000
As3 As 0.17854 0.47568 0.66362 1.00000
As4 As 0.67074 0.97145 0.91124 1.00000
As5 As 0.32926 0.02855 0.08876 1.00000
As6 As 0.82146 0.52432 0.33638 1.00000
As7 As 0.32110 0.02409 0.58602 1.00000
As8 As 0.81514 0.51639 0.83336 1.00000
As9 As 0.48361 0.18486 0.16664 1.00000
As10 As 0.97591 0.67890 0.41398 1.00000
As11 As 0.47568 0.17854 0.66362 1.00000
As12 As 0.97145 0.67074 0.91124 1.00000
As13 As 0.02855 0.32926 0.08876 1.00000
As14 As 0.52432 0.82146 0.33638 1.00000
As15 As 0.02409 0.32110 0.58602 1.00000
As16 As 0.51639 0.81514 0.83336 1.00000
As17 As 0.27037 0.57990 0.03800 1.00000
As18 As 0.76999 0.08120 0.28690 1.00000
As19 As 0.27057 0.58054 0.53701 1.00000
As20 As 0.76967 0.07980 0.78720 1.00000
As21 As 0.23033 0.92020 0.21280 1.00000
As22 As 0.72943 0.41946 0.46299 1.00000
As23 As 0.23001 0.91880 0.71310 1.00000
As24 As 0.72963 0.42010 0.96200 1.00000
As25 As 0.92020 0.23033 0.21280 1.00000
As26 As 0.41946 0.72943 0.46299 1.00000
As27 As 0.91880 0.23001 0.71310 1.00000
As28 As 0.42010 0.72963 0.96200 1.00000
As29 As 0.57990 0.27037 0.03800 1.00000
As30 As 0.08120 0.76999 0.28690 1.00000
As31 As 0.58054 0.27057 0.53701 1.00000
As32 As 0.07980 0.76967 0.78720 1.00000
As33 As 0.74048 0.74048 0.20400 1.00000
As34 As 0.24623 0.24623 0.45123 1.00000
As35 As 0.74753 0.74753 0.70042 1.00000
As36 As 0.25301 0.25301 0.94918 1.00000
As37 As 0.74699 0.74699 0.05082 1.00000
As38 As 0.25247 0.25247 0.29958 1.00000
As39 As 0.75377 0.75377 0.54877 1.00000
As40 As 0.25952 0.25952 0.79600 1.00000
As41 As 0.59210 0.59210 0.12909 1.00000
As42 As 0.09778 0.09778 0.37695 1.00000
As43 As 0.59903 0.59903 0.62625 1.00000
As44 As 0.10341 0.10341 0.87332 1.00000
As45 As 0.89659 0.89659 0.12668 1.00000
As46 As 0.40097 0.40097 0.37375 1.00000
As47 As 0.90222 0.90222 0.62305 1.00000
As48 As 0.40790 0.40790 0.87091 1.00000
Pb1 Pb 0.00000 0.00000 0.00000 1.00000
