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MoSeI

Alexandria ALEX

Alex-ID: agm003606502 · Space group: Pmm2 (#25)

Basic Information

Formula
MoSeI
Alex-ID
agm003606502
Elements
3
Sites
6
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
161.77
ų
Cell a
3.3800
Å
Cell b
7.8324
Å
Cell c
6.1106
Å
α angle
89.97
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoSeI
Mo
2.00 · 33.3%
Se
2.00 · 33.3%
I
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3526
eV/atom
Formation energy
-0.1750
eV/atom
Corrected total energy
-32.7938
eV
Raw total energy
-32.7938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0619
eV
DOS at Fermi level
4.9449
Total magnetisation
0.0158
μB

Additional Information

Prototype ID

ABC_1218_spg25

Decomposition

MoSe2 MoI2

Computed at

2023-03-26 19:19:39.319688

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: agm003606502).

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 agm003606502
data_agm003606502
_cell_length_a     3.37996
_cell_length_b     7.83238
_cell_length_c     6.11062
_cell_angle_alpha  89.97072
_cell_angle_beta   90.00005
_cell_angle_gamma  89.99915
_cell_volume       161.76722
_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 0.95571 0.45435 0.00913 1.00000
  Mo2 Mo 0.95571 0.45436 0.45754 1.00000
  Se1 Se 0.45572 0.27180 0.23347 1.00000
  Se2 Se 0.45571 0.60359 0.73324 1.00000
  I1 I 0.95573 0.17336 0.73354 1.00000
  I2 I 0.95572 0.76028 0.23314 1.00000
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