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H4IrWSe4N

Alexandria ALEX

Alex-ID: agm006332871 · Space group: P1 (#1)

Basic Information

Formula
H4IrWSe4N
Alex-ID
agm006332871
Elements
5
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
201.55
ų
Cell a
5.7816
Å
Cell b
6.5645
Å
Cell c
6.6399
Å
α angle
80.06
°
β angle
115.59
°
γ angle
117.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H4IrWSe4N
H
4.00 · 36.4%
Ir
1.00 · 9.1%
W
1.00 · 9.1%
Se
4.00 · 36.4%
N
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1300
eV/atom
Formation energy
-0.3256
eV/atom
Corrected total energy
-60.2691
eV
Raw total energy
-60.2691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
6.6414
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4E4_0_spg1

Decomposition

H8W(Se2N)2 Ir3W IrSe2 WSe2

Computed at

2024-02-24 12:05:50

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: agm006332871).

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 agm006332871
data_agm006332871
_cell_length_a     5.78160
_cell_length_b     6.56448
_cell_length_c     6.63988
_cell_angle_alpha  80.06321
_cell_angle_beta   115.58545
_cell_angle_gamma  117.47431
_cell_volume       201.54670
_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
  H1 H 0.41589 0.97281 0.82767 1.00000
  H2 H 0.72225 0.08460 0.06122 1.00000
  H3 H 0.44331 0.83717 0.07278 1.00000
  H4 H 0.42831 0.09399 0.04053 1.00000
  Ir1 Ir 0.74463 0.49403 0.50188 1.00000
  W1 W 0.24983 0.50599 0.49865 1.00000
  Se1 Se 0.13519 0.82503 0.43392 1.00000
  Se2 Se 0.87877 0.18022 0.56935 1.00000
  Se3 Se 0.29110 0.42633 0.17859 1.00000
  Se4 Se 0.68820 0.58254 0.81460 1.00000
  N1 N 0.50273 0.99753 0.00079 1.00000
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