TlGe2Sb(H3C)8
Alexandria ALEXAlex-ID: agm006322397 · Space group: P-1 (#2)
Basic Information
Formula
TlGe2Sb(H3C)8
Alex-ID
agm006322397
Elements
5
Sites
72
Space group
P-1 (#2)
Crystal system
triclinic
Volume
980.15
ų
Cell a
9.8529
Å
Cell b
10.2134
Å
Cell c
10.7886
Å
α angle
80.17
°
β angle
83.38
°
γ angle
66.56
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
TlGe2Sb(H3C)8
Tl
2.00 · 2.8%
Ge
4.00 · 5.6%
Sb
2.00 · 2.8%
H
48.00 · 66.7%
C
16.00 · 22.2%
Energy & Stability
Energy above hull
0.1159
eV/atom
Formation energy
-0.1980
eV/atom
Corrected total energy
-348.7954
eV
Raw total energy
-348.7953
eV
Electronic Structure
Indirect band gap
2.5898
eV
Direct band gap
2.5898
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D8E24_0_spg2
Decomposition
Tl2Sb C Sb Ge H4C
Computed at
2024-10-23 04:19:32.705502
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: agm006322397).
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 agm006322397
data_agm006322397
_cell_length_a 9.85288
_cell_length_b 10.21340
_cell_length_c 10.78862
_cell_angle_alpha 80.17300
_cell_angle_beta 83.37567
_cell_angle_gamma 66.56472
_cell_volume 980.14689
_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
Tl1 Tl 0.54468 0.66952 0.58243 1.00000
Tl2 Tl 0.45532 0.33048 0.41757 1.00000
Ge1 Ge 0.68183 0.63918 0.15700 1.00000
Ge2 Ge 0.23178 0.82882 0.24802 1.00000
Ge3 Ge 0.76822 0.17118 0.75198 1.00000
Ge4 Ge 0.31817 0.36082 0.84300 1.00000
Sb1 Sb 0.52213 0.37930 0.66620 1.00000
Sb2 Sb 0.47787 0.62070 0.33380 1.00000
H1 H 0.84918 0.54386 0.52252 1.00000
H2 H 0.85559 0.89830 0.81580 1.00000
H3 H 0.32568 0.94071 0.61051 1.00000
H4 H 0.29536 0.32943 0.08376 1.00000
H5 H 0.82107 0.60003 0.67589 1.00000
H6 H 0.33468 0.01608 0.13473 1.00000
H7 H 0.17849 0.19228 0.89957 1.00000
H8 H 0.71540 0.95806 0.70435 1.00000
H9 H 0.70464 0.67057 0.91624 1.00000
H10 H 0.64220 0.16721 0.23746 1.00000
H11 H 0.14441 0.10170 0.18420 1.00000
H12 H 0.78166 0.78458 0.26662 1.00000
H13 H 0.82151 0.80772 0.10043 1.00000
H14 H 0.21834 0.21542 0.73338 1.00000
H15 H 0.36011 0.09684 0.83494 1.00000
H16 H 0.67432 0.05929 0.38949 1.00000
H17 H 0.16607 0.63291 0.83660 1.00000
H18 H 0.80019 0.73015 0.53704 1.00000
H19 H 0.83645 0.31755 0.88771 1.00000
H20 H 0.41660 0.42104 0.02830 1.00000
H21 H 0.17893 0.39997 0.32411 1.00000
H22 H 0.06084 0.73591 0.40284 1.00000
H23 H 0.03242 0.07763 0.65451 1.00000
H24 H 0.06848 0.87128 0.06562 1.00000
H25 H 0.96758 0.92237 0.34549 1.00000
H26 H 0.63989 0.90316 0.16506 1.00000
H27 H 0.75371 0.19270 0.34464 1.00000
H28 H 0.25863 0.78314 0.01657 1.00000
H29 H 0.09718 0.86891 0.46552 1.00000
H30 H 0.66532 0.98392 0.86527 1.00000
H31 H 0.83393 0.36709 0.16340 1.00000
H32 H 0.51867 0.76947 0.96810 1.00000
H33 H 0.89879 0.43748 0.27426 1.00000
H34 H 0.93916 0.26409 0.59716 1.00000
H35 H 0.35780 0.83279 0.76254 1.00000
H36 H 0.16355 0.68245 0.11229 1.00000
H37 H 0.15082 0.45614 0.47748 1.00000
H38 H 0.48133 0.23053 0.03190 1.00000
H39 H 0.24629 0.80730 0.65536 1.00000
H40 H 0.10121 0.56252 0.72574 1.00000
H41 H 0.90282 0.13109 0.53448 1.00000
H42 H 0.05223 0.53297 0.88949 1.00000
H43 H 0.93152 0.12872 0.93438 1.00000
H44 H 0.28460 0.04194 0.29565 1.00000
H45 H 0.58340 0.57896 0.97170 1.00000
H46 H 0.19981 0.26985 0.46296 1.00000
H47 H 0.74137 0.21686 0.98343 1.00000
H48 H 0.94777 0.46703 0.11051 1.00000
C1 C 0.78579 0.63050 0.57882 1.00000
C2 C 0.25147 0.01683 0.21183 1.00000
C3 C 0.07278 0.83981 0.37980 1.00000
C4 C 0.82472 0.21343 0.90594 1.00000
C5 C 0.65856 0.16550 0.33659 1.00000
C6 C 0.34144 0.83450 0.66341 1.00000
C7 C 0.14092 0.54176 0.82090 1.00000
C8 C 0.74853 0.98317 0.78817 1.00000
C9 C 0.26323 0.19903 0.82581 1.00000
C10 C 0.38560 0.33270 0.01466 1.00000
C11 C 0.73677 0.80097 0.17419 1.00000
C12 C 0.85908 0.45824 0.17910 1.00000
C13 C 0.61440 0.66730 0.98534 1.00000
C14 C 0.17528 0.78657 0.09406 1.00000
C15 C 0.92722 0.16019 0.62020 1.00000
C16 C 0.21421 0.36950 0.42118 1.00000
