Navigation

HEAS Data Platform · Materials Science Database

MoH4RhSe4N

Alexandria ALEX

Alex-ID: agm006333203 · Space group: P1 (#1)

Basic Information

Formula
MoH4RhSe4N
Alex-ID
agm006333203
Elements
5
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
201.18
ų
Cell a
5.8206
Å
Cell b
6.4306
Å
Cell c
6.6423
Å
α angle
77.21
°
β angle
115.74
°
γ angle
115.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoH4RhSe4N
Mo
1.00 · 9.1%
H
4.00 · 36.4%
Rh
1.00 · 9.1%
Se
4.00 · 36.4%
N
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1053
eV/atom
Formation energy
-0.4072
eV/atom
Corrected total energy
-57.5352
eV
Raw total energy
-57.5352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0185
eV
DOS at Fermi level
5.9978
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4E4_10_spg82

Decomposition

H9N RhSe2 H3N MoSe2

Computed at

2024-02-24 14:12:28

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: agm006333203).

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 agm006333203
data_agm006333203
_cell_length_a     5.82057
_cell_length_b     6.43064
_cell_length_c     6.64231
_cell_angle_alpha  77.21246
_cell_angle_beta   115.74356
_cell_angle_gamma  115.97022
_cell_volume       201.18269
_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 0.25292 0.50407 0.50185 1.00000
  H1 H 0.36949 0.08840 0.93833 1.00000
  H2 H 0.55545 0.96893 0.17127 1.00000
  H3 H 0.66989 0.09345 0.96102 1.00000
  H4 H 0.39182 0.83771 0.92374 1.00000
  Rh1 Rh 0.75031 0.49773 0.49977 1.00000
  Se1 Se 0.30052 0.18288 0.43036 1.00000
  Se2 Se 0.68642 0.82376 0.56694 1.00000
  Se3 Se 0.89587 0.58324 0.18851 1.00000
  Se4 Se 0.13036 0.42208 0.81977 1.00000
  N1 N 0.49672 0.99752 0.99842 1.00000
Get direct link