Ga6Te10Pb
Alexandria ALEXAlex-ID: agm005240818 · Space group: P3_221 (#154)
Basic Information
Formula
Ga6Te10Pb
Alex-ID
agm005240818
Elements
3
Sites
102
Space group
P3_221 (#154)
Crystal system
trigonal
Volume
3,475.41
ų
Cell a
14.8365
Å
Cell b
14.8365
Å
Cell c
18.2312
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ga6Te10Pb
Ga
36.00 · 35.3%
Te
60.00 · 58.8%
Pb
6.00 · 5.9%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.3444
eV/atom
Corrected total energy
-354.9330
eV
Raw total energy
-354.9330
eV
Electronic Structure
Indirect band gap
1.0455
eV
Direct band gap
1.0455
eV
DOS at Fermi level
-0.2167
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB6C10_5_spg152
Decomposition
Ga6Te10Pb
Computed at
2023-04-29 08:26:00.139995
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: agm005240818).
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 agm005240818
data_agm005240818
_cell_length_a 14.83646
_cell_length_b 14.83646
_cell_length_c 18.23116
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 3475.40772
_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 0.07351 0.99209 0.41394 1.00000
Ga2 Ga 0.08142 0.00791 0.91939 1.00000
Ga3 Ga 0.21908 0.14314 0.73608 1.00000
Ga4 Ga 0.07594 0.85686 0.59726 1.00000
Ga5 Ga 0.52365 0.40602 0.73408 1.00000
Ga6 Ga 0.11763 0.59398 0.59925 1.00000
Ga7 Ga 0.81232 0.55295 0.59550 1.00000
Ga8 Ga 0.25937 0.44705 0.73783 1.00000
Ga9 Ga 0.74621 0.32358 0.75157 1.00000
Ga10 Ga 0.42264 0.67642 0.58177 1.00000
Ga11 Ga 0.18768 0.74063 0.07117 1.00000
Ga12 Ga 0.44705 0.25937 0.26217 1.00000
Ga13 Ga 0.25339 0.59641 0.41330 1.00000
Ga14 Ga 0.25379 0.57736 0.91510 1.00000
Ga15 Ga 0.67642 0.42264 0.41823 1.00000
Ga16 Ga 0.34302 0.74661 0.74663 1.00000
Ga17 Ga 0.47635 0.88237 0.93258 1.00000
Ga18 Ga 0.59398 0.11763 0.40075 1.00000
Ga19 Ga 0.40359 0.65698 0.07997 1.00000
Ga20 Ga 0.78092 0.92406 0.93059 1.00000
Ga21 Ga 0.85686 0.07594 0.40274 1.00000
Ga22 Ga 0.57736 0.25379 0.08490 1.00000
Ga23 Ga 0.32358 0.74621 0.24843 1.00000
Ga24 Ga 0.91858 0.92649 0.74727 1.00000
Ga25 Ga 0.99209 0.07351 0.58606 1.00000
Ga26 Ga 0.65698 0.40359 0.92003 1.00000
Ga27 Ga 0.59641 0.25339 0.58670 1.00000
Ga28 Ga 0.92649 0.91858 0.25273 1.00000
Ga29 Ga 0.00791 0.08142 0.08061 1.00000
Ga30 Ga 0.92406 0.78092 0.06941 1.00000
Ga31 Ga 0.14314 0.21908 0.26392 1.00000
Ga32 Ga 0.74661 0.34302 0.25337 1.00000
Ga33 Ga 0.88237 0.47635 0.06742 1.00000
Ga34 Ga 0.40602 0.52365 0.26592 1.00000
Ga35 Ga 0.55295 0.81232 0.40450 1.00000
Ga36 Ga 0.74063 0.18768 0.92883 1.00000
Te1 Te 0.03419 0.13429 0.72801 1.00000
Te2 Te 0.89989 0.86571 0.60533 1.00000
Te3 Te 0.00000 0.84190 0.83333 1.00000
Te4 Te 0.33252 0.33155 0.67050 1.00000
Te5 Te 0.00097 0.66845 0.66283 1.00000
Te6 Te 0.27182 0.14178 0.87529 1.00000
Te7 Te 0.13004 0.85822 0.45804 1.00000
Te8 Te 0.24703 1.00000 0.66667 1.00000
Te9 Te 0.06302 0.54194 0.45928 1.00000
Te10 Te 0.52109 0.45806 0.87406 1.00000
Te11 Te 0.66215 0.57556 0.66127 1.00000
Te12 Te 0.08659 0.42444 0.67207 1.00000
Te13 Te 0.53613 0.23341 0.72864 1.00000
Te14 Te 0.30272 0.76659 0.60469 1.00000
Te15 Te 0.34122 0.51350 0.49329 1.00000
Te16 Te 0.82773 0.48650 0.84004 1.00000
Te17 Te 0.43520 0.63165 0.72435 1.00000
Te18 Te 0.80355 0.36835 0.60899 1.00000
Te19 Te 0.78252 0.17635 0.79119 1.00000
Te20 Te 0.60617 0.82365 0.54215 1.00000
Te21 Te 0.17227 0.65878 0.82662 1.00000
Te22 Te 0.51350 0.34122 0.50671 1.00000
Te23 Te 0.33785 0.91341 0.00540 1.00000
Te24 Te 0.42444 0.08659 0.32793 1.00000
Te25 Te 0.19645 0.56480 0.05768 1.00000
Te26 Te 0.63165 0.43520 0.27565 1.00000
Te27 Te 0.47891 0.93698 0.79261 1.00000
Te28 Te 0.54194 0.06302 0.54072 1.00000
Te29 Te 0.21748 0.39383 0.87548 1.00000
Te30 Te 0.82365 0.60617 0.45785 1.00000
Te31 Te 0.46387 0.69728 0.93803 1.00000
Te32 Te 0.76659 0.30272 0.39531 1.00000
Te33 Te 0.66748 0.99903 0.99616 1.00000
Te34 Te 0.66845 0.00097 0.33717 1.00000
Te35 Te 0.17635 0.78252 0.20881 1.00000
Te36 Te 0.39383 0.21748 0.12452 1.00000
Te37 Te 0.72818 0.86996 0.79137 1.00000
Te38 Te 0.85822 0.13004 0.54196 1.00000
Te39 Te 0.84190 0.00000 0.16667 1.00000
Te40 Te 0.75297 0.75297 0.00000 1.00000
Te41 Te 1.00000 0.24703 0.33333 1.00000
Te42 Te 0.96581 0.10011 0.93866 1.00000
Te43 Te 0.86571 0.89989 0.39467 1.00000
Te44 Te 0.69728 0.46387 0.06197 1.00000
Te45 Te 0.23341 0.53613 0.27136 1.00000
Te46 Te 0.56480 0.19645 0.94232 1.00000
Te47 Te 0.36835 0.80355 0.39101 1.00000
Te48 Te 0.86996 0.72818 0.20863 1.00000
Te49 Te 0.14178 0.27182 0.12471 1.00000
Te50 Te 0.65878 0.17227 0.17338 1.00000
Te51 Te 0.48650 0.82773 0.15996 1.00000
Te52 Te 0.15810 0.15810 0.50000 1.00000
Te53 Te 0.10011 0.96581 0.06134 1.00000
Te54 Te 0.13429 0.03419 0.27199 1.00000
Te55 Te 0.99903 0.66748 0.00384 1.00000
Te56 Te 0.33155 0.33252 0.32950 1.00000
Te57 Te 0.45806 0.52109 0.12594 1.00000
Te58 Te 0.93698 0.47891 0.20739 1.00000
Te59 Te 0.91341 0.33785 0.99460 1.00000
Te60 Te 0.57556 0.66215 0.33873 1.00000
Pb1 Pb 0.26011 0.91339 0.84104 1.00000
Pb2 Pb 0.08661 0.34672 0.50771 1.00000
Pb3 Pb 0.65328 0.73989 0.17437 1.00000
Pb4 Pb 0.34672 0.08661 0.49229 1.00000
Pb5 Pb 0.73989 0.65328 0.82563 1.00000
Pb6 Pb 0.91339 0.26011 0.15896 1.00000
