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Cr(Mo3Se4)2

Alexandria ALEX

Alex-ID: agm005289309 · Space group: R-3 (#148)

Basic Information

Formula
Cr(Mo3Se4)2
Alex-ID
agm005289309
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
305.15
ų
Cell a
6.7354
Å
Cell b
6.7354
Å
Cell c
6.7354
Å
α angle
91.67
°
β angle
91.67
°
γ angle
91.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr(Mo3Se4)2
Cr
1.00 · 6.7%
Mo
6.00 · 40.0%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1017
eV/atom
Formation energy
-0.4411
eV/atom
Corrected total energy
-109.1519
eV
Raw total energy
-109.1519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3319
Total magnetisation
3.4065
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

MoSe2 Cr Mo

Computed at

2023-05-06 21:29:31.210967

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: agm005289309).

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 agm005289309
data_agm005289309
_cell_length_a     6.73536
_cell_length_b     6.73536
_cell_length_c     6.73536
_cell_angle_alpha  91.67291
_cell_angle_beta   91.67291
_cell_angle_gamma  91.67291
_cell_volume       305.15140
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.41977 0.55043 0.22802 1.00000
  Mo2 Mo 0.58023 0.44957 0.77198 1.00000
  Mo3 Mo 0.55043 0.22802 0.41977 1.00000
  Mo4 Mo 0.44957 0.77198 0.58023 1.00000
  Mo5 Mo 0.22802 0.41977 0.55043 1.00000
  Mo6 Mo 0.77198 0.58023 0.44957 1.00000
  Se1 Se 0.74686 0.36683 0.12757 1.00000
  Se2 Se 0.25314 0.63317 0.87243 1.00000
  Se3 Se 0.22174 0.22174 0.22174 1.00000
  Se4 Se 0.77826 0.77826 0.77826 1.00000
  Se5 Se 0.12757 0.74686 0.36683 1.00000
  Se6 Se 0.87243 0.25314 0.63317 1.00000
  Se7 Se 0.36683 0.12757 0.74686 1.00000
  Se8 Se 0.63317 0.87243 0.25314 1.00000
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