Tl2B4O7
Alexandria ALEXAlex-ID: agm005286233 · Space group: P-1 (#2)
Basic Information
Formula
Tl2B4O7
Alex-ID
agm005286233
Elements
3
Sites
78
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,105.03
ų
Cell a
6.8517
Å
Cell b
13.6112
Å
Cell c
13.6085
Å
α angle
119.29
°
β angle
91.68
°
γ angle
91.70
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Tl2B4O7
Tl
12.00 · 15.4%
B
24.00 · 30.8%
O
42.00 · 53.8%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.4746
eV/atom
Corrected total energy
-589.9148
eV
Raw total energy
-560.4186
eV
Electronic Structure
Indirect band gap
3.3170
eV
Direct band gap
3.3969
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B4C7_33_spg2
Decomposition
Tl2B4O7
Computed at
2023-01-21 14:07:54.779509
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: agm005286233).
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 agm005286233
data_agm005286233
_cell_length_a 6.85175
_cell_length_b 13.61120
_cell_length_c 13.60855
_cell_angle_alpha 119.28761
_cell_angle_beta 91.67967
_cell_angle_gamma 91.70045
_cell_volume 1105.02585
_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 0.12378 0.41650 0.54664 1.00000
Tl2 Tl 0.87622 0.58350 0.45336 1.00000
Tl3 Tl 0.22047 0.55786 0.98128 1.00000
Tl4 Tl 0.77953 0.44214 0.01872 1.00000
Tl5 Tl 0.60420 0.12040 0.67111 1.00000
Tl6 Tl 0.39580 0.87960 0.32889 1.00000
Tl7 Tl 0.70316 0.05766 0.94276 1.00000
Tl8 Tl 0.29684 0.94234 0.05724 1.00000
Tl9 Tl 0.44988 0.63868 0.73550 1.00000
Tl10 Tl 0.55012 0.36132 0.26450 1.00000
Tl11 Tl 0.01728 0.94682 0.60083 1.00000
Tl12 Tl 0.98272 0.05318 0.39917 1.00000
B1 B 0.95722 0.71641 0.78570 1.00000
B2 B 0.04278 0.28359 0.21430 1.00000
B3 B 0.83149 0.54063 0.79398 1.00000
B4 B 0.16851 0.45937 0.20602 1.00000
B5 B 0.75240 0.81252 0.70139 1.00000
B6 B 0.24760 0.18748 0.29861 1.00000
B7 B 0.73690 0.69199 0.97983 1.00000
B8 B 0.26310 0.30801 0.02017 1.00000
B9 B 0.40676 0.22221 0.49197 1.00000
B10 B 0.59323 0.77779 0.50803 1.00000
B11 B 0.64635 0.37469 0.63681 1.00000
B12 B 0.35365 0.62531 0.36319 1.00000
B13 B 0.09230 0.23667 0.83035 1.00000
B14 B 0.90770 0.76333 0.16965 1.00000
B15 B 0.16636 0.11001 0.91035 1.00000
B16 B 0.83364 0.88999 0.08965 1.00000
B17 B 0.91031 0.33915 0.74376 1.00000
B18 B 0.08969 0.66085 0.25624 1.00000
B19 B 0.21590 0.23582 0.65907 1.00000
B20 B 0.78410 0.76418 0.34093 1.00000
B21 B 0.08723 0.89743 0.80421 1.00000
B22 B 0.91277 0.10257 0.19579 1.00000
B23 B 0.40304 0.85580 0.67646 1.00000
B24 B 0.59696 0.14420 0.32354 1.00000
O1 O 0.05321 0.13318 0.84006 1.00000
O2 O 0.94679 0.86682 0.15994 1.00000
O3 O 0.72445 0.30445 0.67211 1.00000
O4 O 0.27555 0.69555 0.32789 1.00000
O5 O 0.17785 0.32982 0.94130 1.00000
O6 O 0.82215 0.67018 0.05870 1.00000
O7 O 0.49072 0.34174 0.55897 1.00000
O8 O 0.50928 0.65826 0.44103 1.00000
O9 O 0.80241 0.71470 0.71658 1.00000
O10 O 0.19759 0.28530 0.28342 1.00000
O11 O 0.16305 0.00602 0.90415 1.00000
O12 O 0.83695 0.99398 0.09585 1.00000
O13 O 0.92075 0.46129 0.82277 1.00000
O14 O 0.07925 0.53871 0.17723 1.00000
O15 O 0.91363 0.27259 0.80143 1.00000
O16 O 0.08637 0.72741 0.19857 1.00000
O17 O 0.23968 0.22002 0.41950 1.00000
O18 O 0.76032 0.77998 0.58050 1.00000
O19 O 0.88743 0.90963 0.77104 1.00000
O20 O 0.11257 0.09037 0.22896 1.00000
O21 O 0.72761 0.48337 0.68101 1.00000
O22 O 0.27239 0.51663 0.31899 1.00000
O23 O 0.54825 0.84178 0.74065 1.00000
O24 O 0.45175 0.15822 0.25935 1.00000
O25 O 0.07639 0.30781 0.66255 1.00000
O26 O 0.92361 0.69219 0.33745 1.00000
O27 O 0.23859 0.20755 0.74292 1.00000
O28 O 0.76141 0.79245 0.25708 1.00000
O29 O 0.33952 0.18442 0.57109 1.00000
O30 O 0.66048 0.81558 0.42891 1.00000
O31 O 0.09473 0.80644 0.83341 1.00000
O32 O 0.90527 0.19356 0.16659 1.00000
O33 O 0.21311 0.87386 0.70792 1.00000
O34 O 0.78689 0.12614 0.29208 1.00000
O35 O 0.71397 0.80351 0.00322 1.00000
O36 O 0.28603 0.19649 0.99678 1.00000
O37 O 0.44141 0.85158 0.57557 1.00000
O38 O 0.55859 0.14842 0.42443 1.00000
O39 O 0.67303 0.60510 0.87573 1.00000
O40 O 0.32697 0.39490 0.12427 1.00000
O41 O 0.98208 0.62698 0.80491 1.00000
O42 O 0.01792 0.37302 0.19509 1.00000
