Ga2W9Se11
Alexandria ALEXAlex-ID: agm007991700 · Space group: R-3c (#167)
Basic Information
Formula
Ga2W9Se11
Alex-ID
agm007991700
Elements
3
Sites
44
Space group
R-3c (#167)
Crystal system
trigonal
Volume
997.41
ų
Cell a
13.3446
Å
Cell b
13.3446
Å
Cell c
13.3446
Å
α angle
42.89
°
β angle
42.89
°
γ angle
42.89
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ga2W9Se11
Ga
4.00 · 9.1%
W
18.00 · 40.9%
Se
22.00 · 50.0%
Energy & Stability
Energy above hull
0.1907
eV/atom
Formation energy
-0.2601
eV/atom
Corrected total energy
-333.5132
eV
Raw total energy
-333.5132
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0220
eV
DOS at Fermi level
27.6823
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B9C11_2_spg167
Decomposition
WSe2 W GaSe
Computed at
2024-06-24 11:58:39.942255
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: agm007991700).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007991700
data_agm007991700
_cell_length_a 13.34460
_cell_length_b 13.34460
_cell_length_c 13.34460
_cell_angle_alpha 42.88758
_cell_angle_beta 42.88758
_cell_angle_gamma 42.88758
_cell_volume 997.40962
_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
Ga1 Ga 0.94955 0.94955 0.94955 1.00000
Ga2 Ga 0.44955 0.44955 0.44955 1.00000
Ga3 Ga 0.05045 0.05045 0.05045 1.00000
Ga4 Ga 0.55045 0.55045 0.55045 1.00000
W1 W 0.59033 0.90967 0.75000 1.00000
W2 W 0.75000 0.59033 0.90967 1.00000
W3 W 0.90967 0.75000 0.59033 1.00000
W4 W 0.09033 0.25000 0.40967 1.00000
W5 W 0.40967 0.09033 0.25000 1.00000
W6 W 0.25000 0.40967 0.09033 1.00000
W7 W 0.82543 0.96329 0.64935 1.00000
W8 W 0.64935 0.82543 0.96329 1.00000
W9 W 0.96329 0.64935 0.82543 1.00000
W10 W 0.32543 0.14935 0.46329 1.00000
W11 W 0.46329 0.32543 0.14935 1.00000
W12 W 0.14935 0.46329 0.32543 1.00000
W13 W 0.17457 0.03671 0.35065 1.00000
W14 W 0.35065 0.17457 0.03671 1.00000
W15 W 0.03671 0.35065 0.17457 1.00000
W16 W 0.67457 0.85065 0.53671 1.00000
W17 W 0.53671 0.67457 0.85065 1.00000
W18 W 0.85065 0.53671 0.67457 1.00000
Se1 Se 0.75000 0.06315 0.43685 1.00000
Se2 Se 0.43685 0.75000 0.06315 1.00000
Se3 Se 0.06315 0.43685 0.75000 1.00000
Se4 Se 0.25000 0.93685 0.56315 1.00000
Se5 Se 0.56315 0.25000 0.93685 1.00000
Se6 Se 0.93685 0.56315 0.25000 1.00000
Se7 Se 0.51265 0.13952 0.77246 1.00000
Se8 Se 0.77246 0.51265 0.13952 1.00000
Se9 Se 0.13952 0.77246 0.51265 1.00000
Se10 Se 0.01265 0.27246 0.63952 1.00000
Se11 Se 0.63952 0.01265 0.27246 1.00000
Se12 Se 0.27246 0.63952 0.01265 1.00000
Se13 Se 0.48735 0.86048 0.22754 1.00000
Se14 Se 0.22754 0.48735 0.86048 1.00000
Se15 Se 0.86048 0.22754 0.48735 1.00000
Se16 Se 0.98735 0.72754 0.36048 1.00000
Se17 Se 0.36048 0.98735 0.72754 1.00000
Se18 Se 0.72754 0.36048 0.98735 1.00000
Se19 Se 0.86939 0.86939 0.86939 1.00000
Se20 Se 0.36939 0.36939 0.36939 1.00000
Se21 Se 0.13061 0.13061 0.13061 1.00000
Se22 Se 0.63061 0.63061 0.63061 1.00000
