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Eu(Mo3Se4)2

Alexandria ALEX

Alex-ID: agm005283463 · Space group: R-3 (#148)

Basic Information

Formula
Eu(Mo3Se4)2
Alex-ID
agm005283463
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
321.89
ų
Cell a
6.8547
Å
Cell b
6.8547
Å
Cell c
6.8547
Å
α angle
88.85
°
β angle
88.85
°
γ angle
88.85
°

Composition

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

Energy & Stability

Energy above hull
0.0265
eV/atom
Formation energy
-0.7199
eV/atom
Corrected total energy
-113.9841
eV
Raw total energy
-113.9841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0212
eV
DOS at Fermi level
16.1925
Total magnetisation
6.7491
μB

Additional Information

Prototype ID

AB6C8_137_spg148

Decomposition

MoSe2 Mo EuSe

Computed at

2023-05-07 00:08:05.297463

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: agm005283463).

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 agm005283463
data_agm005283463
_cell_length_a     6.85469
_cell_length_b     6.85469
_cell_length_c     6.85469
_cell_angle_alpha  88.84502
_cell_angle_beta   88.84502
_cell_angle_gamma  88.84502
_cell_volume       321.88562
_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
  Eu1 Eu 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.57686 0.76227 0.43962 1.00000
  Mo2 Mo 0.76227 0.43962 0.57686 1.00000
  Mo3 Mo 0.43962 0.57686 0.76227 1.00000
  Mo4 Mo 0.42314 0.23773 0.56038 1.00000
  Mo5 Mo 0.23773 0.56038 0.42314 1.00000
  Mo6 Mo 0.56038 0.42314 0.23773 1.00000
  Se1 Se 0.75760 0.75760 0.75760 1.00000
  Se2 Se 0.24240 0.24240 0.24240 1.00000
  Se3 Se 0.62128 0.24977 0.87781 1.00000
  Se4 Se 0.24977 0.87781 0.62128 1.00000
  Se5 Se 0.87781 0.62128 0.24977 1.00000
  Se6 Se 0.37872 0.75023 0.12219 1.00000
  Se7 Se 0.75023 0.12219 0.37872 1.00000
  Se8 Se 0.12219 0.37872 0.75023 1.00000
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