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Mo3Se4

Alexandria ALEX

Alex-ID: agm005486720 · Space group: I4/mmm (#139)

Basic Information

Formula
Mo3Se4
Alex-ID
agm005486720
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
137.76
ų
Cell a
14.5274
Å
Cell b
14.5274
Å
Cell c
14.5274
Å
α angle
167.76
°
β angle
167.76
°
γ angle
17.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo3Se4
Mo
3.00 · 42.9%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.3356
eV/atom
Formation energy
-0.2460
eV/atom
Corrected total energy
-48.1778
eV
Raw total energy
-48.1778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0402
eV
DOS at Fermi level
4.3245
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_139_spg139

Decomposition

MoSe2 Mo

Computed at

2023-03-18 02:55:09.370647

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: agm005486720).

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 agm005486720
data_agm005486720
_cell_length_a     14.52741
_cell_length_b     14.52741
_cell_length_c     14.52741
_cell_angle_alpha  167.76165
_cell_angle_beta   167.76165
_cell_angle_gamma  17.34086
_cell_volume       137.75956
_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
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.71618 0.71618 0.00000 1.00000
  Mo3 Mo 0.28382 0.28382 0.00000 1.00000
  Se1 Se 0.83168 0.83168 0.00000 1.00000
  Se2 Se 0.16832 0.16832 0.00000 1.00000
  Se3 Se 0.55395 0.55395 0.00000 1.00000
  Se4 Se 0.44605 0.44605 0.00000 1.00000
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