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H7W2Cl

Alexandria ALEX

Alex-ID: agm006203752 · Space group: Cm (#8)

Basic Information

Formula
H7W2Cl
Alex-ID
agm006203752
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
109.00
ų
Cell a
6.2809
Å
Cell b
6.7458
Å
Cell c
6.7260
Å
α angle
153.87
°
β angle
111.33
°
γ angle
61.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H7W2Cl
H
7.00 · 70.0%
W
2.00 · 20.0%
Cl
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1565
eV/atom
Formation energy
-0.0434
eV/atom
Corrected total energy
-50.2720
eV
Raw total energy
-50.2720
eV

Electronic Structure

Indirect band gap
0.4061
eV
Direct band gap
0.5339
eV
DOS at Fermi level
0.1482
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1387_spg8

Decomposition

H3Cl H2 W

Computed at

2023-11-02 11:00:50

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: agm006203752).

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 agm006203752
data_agm006203752
_cell_length_a     6.28087
_cell_length_b     6.74576
_cell_length_c     6.72598
_cell_angle_alpha  153.86819
_cell_angle_beta   111.32728
_cell_angle_gamma  61.64686
_cell_volume       109.00341
_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 0.40440 0.78238 0.09647 1.00000
  H2 H 0.64115 0.81238 0.81635 1.00000
  H3 H 0.56224 0.17149 0.54669 1.00000
  H4 H 0.20332 0.53446 0.54341 1.00000
  H5 H 0.41970 0.06563 0.78258 1.00000
  H6 H 0.29824 0.61355 0.35988 1.00000
  H7 H 0.87007 0.04179 0.35902 1.00000
  W1 W 0.31236 0.02434 0.93920 1.00000
  W2 W 0.66898 0.65916 0.94725 1.00000
  Cl1 Cl 0.85194 0.35220 0.07730 1.00000
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