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Mo3HSe4

Alexandria ALEX

Alex-ID: agm073032018 · Space group: R-3 (#148)

Basic Information

Formula
Mo3HSe4
Alex-ID
agm073032018
Elements
3
Sites
16
Space group
R-3 (#148)
Crystal system
trigonal
Volume
315.06
ų
Cell a
6.8096
Å
Cell b
6.8096
Å
Cell c
6.8096
Å
α angle
92.19
°
β angle
92.19
°
γ angle
92.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo3HSe4
Mo
6.00 · 37.5%
H
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1450
eV/atom
Formation energy
-0.3854
eV/atom
Corrected total energy
-105.5569
eV
Raw total energy
-105.5569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9858
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_2205_spg148

Decomposition

MoH MoSe2

Computed at

2024-10-29 03:10:13

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: agm073032018).

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 agm073032018
data_agm073032018
_cell_length_a     6.80964
_cell_length_b     6.80964
_cell_length_c     6.80964
_cell_angle_alpha  92.19319
_cell_angle_beta   92.19319
_cell_angle_gamma  92.19319
_cell_volume       315.05869
_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 0.55228 0.41254 0.21566 1.00000
  Mo2 Mo 0.44772 0.58746 0.78434 1.00000
  Mo3 Mo 0.41254 0.21566 0.55228 1.00000
  Mo4 Mo 0.58746 0.78434 0.44772 1.00000
  Mo5 Mo 0.21566 0.55228 0.41254 1.00000
  Mo6 Mo 0.78434 0.44772 0.58746 1.00000
  H1 H 0.43991 0.43991 0.43991 1.00000
  H2 H 0.56009 0.56009 0.56009 1.00000
  Se1 Se 0.62526 0.26235 0.87037 1.00000
  Se2 Se 0.37474 0.73765 0.12963 1.00000
  Se3 Se 0.26235 0.87037 0.62526 1.00000
  Se4 Se 0.73765 0.12963 0.37474 1.00000
  Se5 Se 0.87037 0.62526 0.26235 1.00000
  Se6 Se 0.12963 0.37474 0.73765 1.00000
  Se7 Se 0.21721 0.21721 0.21721 1.00000
  Se8 Se 0.78279 0.78279 0.78279 1.00000
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