B20Te2H9C4
Alexandria ALEXAlex-ID: agm005276261 · Space group: Pc (#7)
Basic Information
Formula
B20Te2H9C4
Alex-ID
agm005276261
Elements
4
Sites
70
Space group
Pc (#7)
Crystal system
monoclinic
Volume
833.74
ų
Cell a
7.3415
Å
Cell b
9.4443
Å
Cell c
13.5104
Å
α angle
117.12
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
B20Te2H9C4
B
40.00 · 57.1%
Te
4.00 · 5.7%
H
18.00 · 25.7%
C
8.00 · 11.4%
Energy & Stability
Energy above hull
0.4094
eV/atom
Formation energy
0.2548
eV/atom
Corrected total energy
-393.9312
eV
Raw total energy
-393.9311
eV
Electronic Structure
Indirect band gap
0.2476
eV
Direct band gap
0.2476
eV
DOS at Fermi level
1.4558
Total magnetisation
2.0187
μB
Additional Information
Prototype ID
A2B4C9D20_1_spg7
Decomposition
B10H11C2 B13C2 Te H4C
Computed at
2024-10-18 12:25:01
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: agm005276261).
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 agm005276261
data_agm005276261
_cell_length_a 7.34154
_cell_length_b 9.44431
_cell_length_c 13.51044
_cell_angle_alpha 117.12390
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 833.73528
_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
B1 B 0.48615 0.42126 0.96771 1.00000
B2 B 0.51385 0.42126 0.46771 1.00000
B3 B 0.64885 0.34529 0.85892 1.00000
B4 B 0.35115 0.34529 0.35892 1.00000
B5 B 0.81853 0.49065 0.88914 1.00000
B6 B 0.18147 0.49065 0.38914 1.00000
B7 B 0.76614 0.65753 0.01301 1.00000
B8 B 0.23386 0.65753 0.51301 1.00000
B9 B 0.72685 0.66405 0.88519 1.00000
B10 B 0.27315 0.66405 0.38519 1.00000
B11 B 0.56121 0.73977 0.99683 1.00000
B12 B 0.43879 0.73977 0.49683 1.00000
B13 B 0.38831 0.59367 0.96822 1.00000
B14 B 0.61169 0.59367 0.46822 1.00000
B15 B 0.44092 0.42777 0.83907 1.00000
B16 B 0.55908 0.42777 0.33907 1.00000
B17 B 0.64736 0.47102 0.79045 1.00000
B18 B 0.35264 0.47102 0.29045 1.00000
B19 B 0.48205 0.62936 0.85845 1.00000
B20 B 0.51795 0.62936 0.35845 1.00000
B21 B 0.16539 0.05293 0.89144 1.00000
B22 B 0.83461 0.05293 0.39144 1.00000
B23 B 0.99610 0.92942 0.95624 1.00000
B24 B 0.00390 0.92942 0.45624 1.00000
B25 B 0.24504 0.92750 0.96352 1.00000
B26 B 0.75496 0.92750 0.46352 1.00000
B27 B 0.37707 0.94819 0.86555 1.00000
B28 B 0.62293 0.94819 0.36555 1.00000
B29 B 0.22086 0.84267 0.75859 1.00000
B30 B 0.77914 0.84267 0.25859 1.00000
B31 B 0.97212 0.85768 0.78254 1.00000
B32 B 0.02788 0.85768 0.28254 1.00000
B33 B 0.89681 0.76611 0.85639 1.00000
B34 B 0.10319 0.76611 0.35639 1.00000
B35 B 0.11642 0.75224 0.90529 1.00000
B36 B 0.88358 0.75224 0.40529 1.00000
B37 B 0.32358 0.75422 0.84073 1.00000
B38 B 0.67642 0.75422 0.34073 1.00000
B39 B 0.10222 0.68245 0.76456 1.00000
B40 B 0.89778 0.68245 0.26456 1.00000
Te1 Te 0.90023 0.42762 0.11588 1.00000
Te2 Te 0.09977 0.42762 0.61587 1.00000
Te3 Te 0.75285 0.24978 0.21035 1.00000
Te4 Te 0.24715 0.24978 0.71035 1.00000
H1 H 0.54045 0.65281 0.14091 1.00000
H2 H 0.45955 0.65281 0.64091 1.00000
H3 H 0.41399 0.34825 0.00857 1.00000
H4 H 0.58601 0.34825 0.50857 1.00000
H5 H 0.68789 0.20817 0.81892 1.00000
H6 H 0.31211 0.20817 0.31892 1.00000
H7 H 0.97368 0.45168 0.87273 1.00000
H8 H 0.02632 0.45168 0.37273 1.00000
H9 H 0.87859 0.72892 0.07982 1.00000
H10 H 0.12141 0.72892 0.57982 1.00000
H11 H 0.52830 0.87525 0.05874 1.00000
H12 H 0.47170 0.87525 0.55874 1.00000
H13 H 0.24163 0.63229 0.01001 1.00000
H14 H 0.75837 0.63229 0.51001 1.00000
H15 H 0.68291 0.41105 0.69356 1.00000
H16 H 0.31709 0.41105 0.19356 1.00000
H17 H 0.52119 0.00535 0.86410 1.00000
H18 H 0.47881 0.00535 0.36410 1.00000
C1 C 0.71245 0.47091 0.99434 1.00000
C2 C 0.28755 0.47091 0.49434 1.00000
C3 C 0.56288 0.61053 0.05216 1.00000
C4 C 0.43712 0.61053 0.55216 1.00000
C5 C 0.10971 0.07345 0.00896 1.00000
C6 C 0.89029 0.07345 0.50896 1.00000
C7 C 0.08980 0.97751 0.76946 1.00000
C8 C 0.91020 0.97751 0.26946 1.00000
