Ga40SnW8
Alexandria ALEXAlex-ID: agm008312980 · Space group: R-3 (#148)
Basic Information
Formula
Ga40SnW8
Alex-ID
agm008312980
Elements
3
Sites
49
Space group
R-3 (#148)
Crystal system
trigonal
Volume
886.78
ų
Cell a
9.6304
Å
Cell b
9.6304
Å
Cell c
9.6304
Å
α angle
93.86
°
β angle
93.86
°
γ angle
93.86
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ga40SnW8
Ga
40.00 · 81.6%
Sn
1.00 · 2.0%
W
8.00 · 16.3%
Energy & Stability
Energy above hull
0.0264
eV/atom
Formation energy
-0.0430
eV/atom
Corrected total energy
-230.9069
eV
Raw total energy
-230.9069
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.7476
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB8C40_0_spg148
Decomposition
Ga Sn Ga4W
Computed at
2024-10-26 19:49:20.305591
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: agm008312980).
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 agm008312980
data_agm008312980
_cell_length_a 9.63037
_cell_length_b 9.63037
_cell_length_c 9.63037
_cell_angle_alpha 93.86461
_cell_angle_beta 93.86461
_cell_angle_gamma 93.86461
_cell_volume 886.77812
_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 0.50000 0.50000 0.50000 1.00000
Ga2 Ga 0.00000 0.50000 0.50000 1.00000
Ga3 Ga 0.50000 0.50000 0.00000 1.00000
Ga4 Ga 0.50000 0.00000 0.50000 1.00000
Ga5 Ga 0.74054 0.38579 0.36284 1.00000
Ga6 Ga 0.38579 0.36284 0.74054 1.00000
Ga7 Ga 0.36284 0.74054 0.38579 1.00000
Ga8 Ga 0.25946 0.61421 0.63716 1.00000
Ga9 Ga 0.61421 0.63716 0.25946 1.00000
Ga10 Ga 0.63716 0.25946 0.61421 1.00000
Ga11 Ga 0.33438 0.47686 0.23364 1.00000
Ga12 Ga 0.47686 0.23364 0.33438 1.00000
Ga13 Ga 0.23364 0.33438 0.47686 1.00000
Ga14 Ga 0.66562 0.52314 0.76636 1.00000
Ga15 Ga 0.52314 0.76636 0.66562 1.00000
Ga16 Ga 0.76636 0.66562 0.52314 1.00000
Ga17 Ga 0.22260 0.55936 0.92449 1.00000
Ga18 Ga 0.55936 0.92449 0.22260 1.00000
Ga19 Ga 0.92449 0.22260 0.55936 1.00000
Ga20 Ga 0.77740 0.44064 0.07551 1.00000
Ga21 Ga 0.44064 0.07551 0.77740 1.00000
Ga22 Ga 0.07551 0.77740 0.44064 1.00000
Ga23 Ga 0.04214 0.40756 0.21840 1.00000
Ga24 Ga 0.40756 0.21840 0.04214 1.00000
Ga25 Ga 0.21840 0.04214 0.40756 1.00000
Ga26 Ga 0.95786 0.59244 0.78160 1.00000
Ga27 Ga 0.59244 0.78160 0.95786 1.00000
Ga28 Ga 0.78160 0.95786 0.59244 1.00000
Ga29 Ga 0.96085 0.13487 0.27141 1.00000
Ga30 Ga 0.13487 0.27141 0.96085 1.00000
Ga31 Ga 0.27141 0.96085 0.13487 1.00000
Ga32 Ga 0.03915 0.86513 0.72859 1.00000
Ga33 Ga 0.86513 0.72859 0.03915 1.00000
Ga34 Ga 0.72859 0.03915 0.86513 1.00000
Ga35 Ga 0.87784 0.30765 0.83352 1.00000
Ga36 Ga 0.30765 0.83352 0.87784 1.00000
Ga37 Ga 0.83352 0.87784 0.30765 1.00000
Ga38 Ga 0.12216 0.69235 0.16648 1.00000
Ga39 Ga 0.69235 0.16648 0.12216 1.00000
Ga40 Ga 0.16648 0.12216 0.69235 1.00000
Sn1 Sn 0.00000 0.00000 0.00000 1.00000
W1 W 0.22004 0.22004 0.22004 1.00000
W2 W 0.77996 0.77996 0.77996 1.00000
W3 W 0.71688 0.11005 0.38888 1.00000
W4 W 0.11005 0.38888 0.71688 1.00000
W5 W 0.38888 0.71688 0.11005 1.00000
W6 W 0.28312 0.88995 0.61112 1.00000
W7 W 0.88995 0.61112 0.28312 1.00000
W8 W 0.61112 0.28312 0.88995 1.00000
