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Mn4Se3

Alexandria ALEX

Alex-ID: agm005485213 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn4Se3
Alex-ID
agm005485213
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
118.52
ų
Cell a
11.0461
Å
Cell b
11.0461
Å
Cell c
11.0461
Å
α angle
162.75
°
β angle
162.75
°
γ angle
24.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4Se3
Mn
4.00 · 57.1%
Se
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2246
eV/atom
Formation energy
-0.1245
eV/atom
Corrected total energy
-48.0213
eV
Raw total energy
-48.0213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
4.1156
Total magnetisation
12.6665
μB

Additional Information

Prototype ID

A3B4_129_spg139

Decomposition

MnSe Mn

Computed at

2023-03-18 02:58:05.457444

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: agm005485213).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005485213
data_agm005485213
_cell_length_a     11.04607
_cell_length_b     11.04607
_cell_length_c     11.04607
_cell_angle_alpha  162.74786
_cell_angle_beta   162.74786
_cell_angle_gamma  24.49220
_cell_volume       118.51791
_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 0.87134 0.87134 0.00000 1.00000
  Mn2 Mn 0.12866 0.12866 0.00000 1.00000
  Mn3 Mn 0.56001 0.56001 0.00000 1.00000
  Mn4 Mn 0.43999 0.43999 0.00000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.67459 0.67459 0.00000 1.00000
  Se3 Se 0.32541 0.32541 0.00000 1.00000
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