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MoH4AuSe4N

Alexandria ALEX

Alex-ID: agm006333073 · Space group: P1 (#1)

Basic Information

Formula
MoH4AuSe4N
Alex-ID
agm006333073
Elements
5
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
246.37
ų
Cell a
5.8497
Å
Cell b
7.2441
Å
Cell c
7.4330
Å
α angle
62.56
°
β angle
62.51
°
γ angle
82.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoH4AuSe4N
Mo
1.00 · 9.1%
H
4.00 · 36.4%
Au
1.00 · 9.1%
Se
4.00 · 36.4%
N
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0494
eV/atom
Formation energy
-0.3949
eV/atom
Corrected total energy
-53.3264
eV
Raw total energy
-53.3264
eV

Electronic Structure

Indirect band gap
0.8614
eV
Direct band gap
1.0888
eV
DOS at Fermi level
-0.0453
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4E4_16_spg1

Decomposition

H4SeN AuSe MoSe2

Computed at

2024-02-24 13:04:48

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: agm006333073).

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 agm006333073
data_agm006333073
_cell_length_a     5.84973
_cell_length_b     7.24406
_cell_length_c     7.43297
_cell_angle_alpha  62.55544
_cell_angle_beta   62.50910
_cell_angle_gamma  82.89595
_cell_volume       246.37360
_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 0.90868 0.45665 0.43169 1.00000
  H1 H 0.28874 0.18875 0.10159 1.00000
  H2 H 0.12886 0.97828 0.14527 1.00000
  H3 H 0.40415 0.95118 0.17248 1.00000
  H4 H 0.42047 0.08966 0.91064 1.00000
  Au1 Au 0.41100 0.45225 0.42545 1.00000
  Se1 Se 0.30688 0.53006 0.09509 1.00000
  Se2 Se 0.94494 0.39047 0.75861 1.00000
  Se3 Se 0.69042 0.76171 0.35439 1.00000
  Se4 Se 0.68656 0.14866 0.52155 1.00000
  N1 N 0.30929 0.05235 0.08316 1.00000
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