Mn23Se42
Alexandria ALEXAlex-ID: agm007756547 · Space group: P-1 (#2)
Basic Information
Formula
Mn23Se42
Alex-ID
agm007756547
Elements
2
Sites
65
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,408.01
ų
Cell a
8.7559
Å
Cell b
8.7193
Å
Cell c
19.6555
Å
α angle
76.84
°
β angle
83.12
°
γ angle
74.93
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Mn23Se42
Mn
23.00 · 35.4%
Se
42.00 · 64.6%
Energy & Stability
Energy above hull
0.0098
eV/atom
Formation energy
-0.4507
eV/atom
Corrected total energy
-386.8035
eV
Raw total energy
-386.8035
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
25.0497
Total magnetisation
31.1900
μB
Additional Information
Prototype ID
A23B42_1_spg2
Decomposition
MnSe MnSe2
Computed at
2025-02-13 18:39:25.741286
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: agm007756547).
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 agm007756547
data_agm007756547
_cell_length_a 8.75588
_cell_length_b 8.71925
_cell_length_c 19.65546
_cell_angle_alpha 76.84387
_cell_angle_beta 83.12390
_cell_angle_gamma 74.92845
_cell_volume 1408.01444
_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 0.42676 0.00725 0.27873 1.00000
Mn2 Mn 0.75900 0.66781 0.28120 1.00000
Mn3 Mn 0.00000 0.00000 0.00000 1.00000
Mn4 Mn 0.03493 0.66529 0.14301 1.00000
Mn5 Mn 0.28264 0.00924 0.85555 1.00000
Mn6 Mn 0.90052 0.16592 0.21369 1.00000
Mn7 Mn 0.08817 0.32589 0.28242 1.00000
Mn8 Mn 0.32627 0.66451 0.99984 1.00000
Mn9 Mn 0.57324 0.99275 0.72127 1.00000
Mn10 Mn 0.37623 0.31671 0.14769 1.00000
Mn11 Mn 0.62377 0.68329 0.85231 1.00000
Mn12 Mn 0.86355 0.00307 0.57267 1.00000
Mn13 Mn 0.67373 0.33549 0.00016 1.00000
Mn14 Mn 0.91183 0.67411 0.71758 1.00000
Mn15 Mn 0.13645 0.99693 0.42733 1.00000
Mn16 Mn 0.71736 0.99076 0.14445 1.00000
Mn17 Mn 0.96507 0.33471 0.85699 1.00000
Mn18 Mn 0.19450 0.67256 0.57251 1.00000
Mn19 Mn 0.24100 0.33219 0.71880 1.00000
Mn20 Mn 0.47365 0.66629 0.42655 1.00000
Mn21 Mn 0.09948 0.83408 0.78631 1.00000
Mn22 Mn 0.52635 0.33371 0.57345 1.00000
Mn23 Mn 0.80550 0.32744 0.42749 1.00000
Se1 Se 0.46719 0.70544 0.29761 1.00000
Se2 Se 0.74609 0.69939 0.15352 1.00000
Se3 Se 0.03525 0.70310 0.01368 1.00000
Se4 Se 0.78917 0.36195 0.29880 1.00000
Se5 Se 0.42754 0.96450 0.40983 1.00000
Se6 Se 0.07756 0.35733 0.15267 1.00000
Se7 Se 0.32930 0.70088 0.86893 1.00000
Se8 Se 0.72529 0.96811 0.27465 1.00000
Se9 Se 0.12661 0.02396 0.29765 1.00000
Se10 Se 0.37989 0.36540 0.01687 1.00000
Se11 Se 0.62041 0.69937 0.72669 1.00000
Se12 Se 0.76607 0.62625 0.41094 1.00000
Se13 Se 0.01530 0.96514 0.12923 1.00000
Se14 Se 0.42394 0.02499 0.15259 1.00000
Se15 Se 0.67059 0.38019 0.87184 1.00000
Se16 Se 0.04982 0.62321 0.27055 1.00000
Se17 Se 0.90400 0.70548 0.58927 1.00000
Se18 Se 0.29106 0.96321 0.98442 1.00000
Se19 Se 0.70894 0.03679 0.01558 1.00000
Se20 Se 0.95018 0.37679 0.72945 1.00000
Se21 Se 0.32941 0.61981 0.12816 1.00000
Se22 Se 0.09600 0.29452 0.41073 1.00000
Se23 Se 0.18232 0.69816 0.44517 1.00000
Se24 Se 0.57606 0.97501 0.84741 1.00000
Se25 Se 0.98470 0.03486 0.87077 1.00000
Se26 Se 0.23393 0.37375 0.58906 1.00000
Se27 Se 0.62011 0.63460 0.98313 1.00000
Se28 Se 0.37959 0.30063 0.27331 1.00000
Se29 Se 0.87339 0.97604 0.70235 1.00000
Se30 Se 0.27471 0.03189 0.72535 1.00000
Se31 Se 0.51363 0.36645 0.44506 1.00000
Se32 Se 0.92244 0.64267 0.84733 1.00000
Se33 Se 0.67070 0.29912 0.13107 1.00000
Se34 Se 0.15353 0.97027 0.55397 1.00000
Se35 Se 0.57246 0.03550 0.59017 1.00000
Se36 Se 0.96475 0.29690 0.98632 1.00000
Se37 Se 0.21083 0.63805 0.70120 1.00000
Se38 Se 0.84647 0.02973 0.44603 1.00000
Se39 Se 0.25391 0.30061 0.84648 1.00000
Se40 Se 0.48637 0.63355 0.55494 1.00000
Se41 Se 0.53281 0.29456 0.70239 1.00000
Se42 Se 0.81768 0.30184 0.55483 1.00000
