Navigation

HEAS Data Platform · Materials Science Database

AlMoH4Se4N

Alexandria ALEX

Alex-ID: agm006331986 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
AlMoH4Se4N
Alex-ID
agm006331986
Elements
5
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
267.08
ų
Cell a
6.1749
Å
Cell b
7.3478
Å
Cell c
7.2616
Å
α angle
113.85
°
β angle
86.91
°
γ angle
116.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlMoH4Se4N
Al
1.00 · 9.1%
Mo
1.00 · 9.1%
H
4.00 · 36.4%
Se
4.00 · 36.4%
N
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1367
eV/atom
Formation energy
-0.4668
eV/atom
Corrected total energy
-54.5849
eV
Raw total energy
-54.5849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2888
eV
DOS at Fermi level
2.8521
Total magnetisation
1.7038
μB

Additional Information

Prototype ID

ABCD4E4_16_spg1

Decomposition

H4SeN H9N MoSe2 Al2Se3 H3N

Computed at

2024-02-24 12:35:02

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: agm006331986).

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 agm006331986
data_agm006331986
_cell_length_a     6.17492
_cell_length_b     7.34782
_cell_length_c     7.26163
_cell_angle_alpha  113.84712
_cell_angle_beta   86.90827
_cell_angle_gamma  116.26575
_cell_volume       267.07802
_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
  Al1 Al 0.32369 0.42870 0.54415 1.00000
  Mo1 Mo 0.82445 0.43032 0.53756 1.00000
  H1 H 0.42610 0.11497 0.82292 1.00000
  H2 H 0.58285 0.15343 0.03324 1.00000
  H3 H 0.32123 0.91200 0.91166 1.00000
  H4 H 0.31077 0.15709 0.04669 1.00000
  Se1 Se 0.72628 0.72547 0.57248 1.00000
  Se2 Se 0.41610 0.12515 0.49455 1.00000
  Se3 Se 0.05177 0.34419 0.25809 1.00000
  Se4 Se 0.10534 0.52300 0.82455 1.00000
  N1 N 0.41164 0.08591 0.95408 1.00000
Get direct link