Rb3Ta2AgSe12
Alexandria ALEXAlex-ID: agm005226416 · Space group: P2_1/c (#14)
Basic Information
Formula
Rb3Ta2AgSe12
Alex-ID
agm005226416
Elements
4
Sites
72
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
2,286.76
ų
Cell a
14.3308
Å
Cell b
10.0105
Å
Cell c
18.0587
Å
α angle
61.97
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Rb3Ta2AgSe12
Rb
12.00 · 16.7%
Ta
8.00 · 11.1%
Ag
4.00 · 5.6%
Se
48.00 · 66.7%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.7088
eV/atom
Corrected total energy
-336.4210
eV
Raw total energy
-336.4210
eV
Electronic Structure
Indirect band gap
1.4292
eV
Direct band gap
1.4324
eV
DOS at Fermi level
-0.0015
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D12_43_spg14
Decomposition
Rb3Ta2AgSe12
Computed at
2023-04-19 19:56:23.444600
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: agm005226416).
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 agm005226416
data_agm005226416
_cell_length_a 14.33077
_cell_length_b 10.01049
_cell_length_c 18.05867
_cell_angle_alpha 61.96884
_cell_angle_beta 90.00051
_cell_angle_gamma 90.00116
_cell_volume 2286.75647
_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
Rb1 Rb 0.58603 0.35313 0.72427 1.00000
Rb2 Rb 0.91398 0.35315 0.22425 1.00000
Rb3 Rb 0.41397 0.64687 0.27573 1.00000
Rb4 Rb 0.08602 0.64685 0.77575 1.00000
Rb5 Rb 0.91668 0.72515 0.50405 1.00000
Rb6 Rb 0.39575 0.84090 0.65561 1.00000
Rb7 Rb 0.10423 0.84091 0.15560 1.00000
Rb8 Rb 0.41666 0.27485 0.99596 1.00000
Rb9 Rb 0.60425 0.15910 0.34438 1.00000
Rb10 Rb 0.89577 0.15909 0.84440 1.00000
Rb11 Rb 0.08333 0.27485 0.49595 1.00000
Rb12 Rb 0.58334 0.72515 0.00404 1.00000
Ta1 Ta 0.77807 0.71382 0.27249 1.00000
Ta2 Ta 0.72196 0.71381 0.77251 1.00000
Ta3 Ta 0.22361 0.92205 0.41956 1.00000
Ta4 Ta 0.22193 0.28618 0.72751 1.00000
Ta5 Ta 0.27636 0.92204 0.91957 1.00000
Ta6 Ta 0.72364 0.07796 0.08043 1.00000
Ta7 Ta 0.27804 0.28619 0.22749 1.00000
Ta8 Ta 0.77639 0.07795 0.58044 1.00000
Ag1 Ag 0.67572 0.38184 0.91996 1.00000
Ag2 Ag 0.32428 0.61816 0.08004 1.00000
Ag3 Ag 0.82430 0.38184 0.41995 1.00000
Ag4 Ag 0.17570 0.61815 0.58005 1.00000
Se1 Se 0.18147 0.01169 0.75778 1.00000
Se2 Se 0.72582 0.82982 0.36518 1.00000
Se3 Se 0.78959 0.57514 0.69466 1.00000
Se4 Se 0.21041 0.42486 0.30534 1.00000
Se5 Se 0.88436 0.85356 0.67451 1.00000
Se6 Se 0.11565 0.14644 0.32549 1.00000
Se7 Se 0.33275 0.15794 0.39149 1.00000
Se8 Se 0.31849 0.01171 0.25776 1.00000
Se9 Se 0.92135 0.10407 0.65978 1.00000
Se10 Se 0.77421 0.82980 0.86520 1.00000
Se11 Se 0.83415 0.10650 0.44592 1.00000
Se12 Se 0.71044 0.57517 0.19464 1.00000
Se13 Se 0.37598 0.51451 0.49855 1.00000
Se14 Se 0.27418 0.17018 0.63482 1.00000
Se15 Se 0.06731 0.40008 0.67592 1.00000
Se16 Se 0.81853 0.98830 0.24222 1.00000
Se17 Se 0.22579 0.17020 0.13480 1.00000
Se18 Se 0.83278 0.84208 0.10850 1.00000
Se19 Se 0.76496 0.34961 0.57186 1.00000
Se20 Se 0.56733 0.59991 0.82409 1.00000
Se21 Se 0.61567 0.85356 0.17450 1.00000
Se22 Se 0.16585 0.89350 0.55408 1.00000
Se23 Se 0.62402 0.48549 0.50145 1.00000
Se24 Se 0.87602 0.48549 0.00146 1.00000
Se25 Se 0.09718 0.90498 0.93564 1.00000
Se26 Se 0.57868 0.10408 0.15976 1.00000
Se27 Se 0.26493 0.65039 0.92814 1.00000
Se28 Se 0.38433 0.14644 0.82550 1.00000
Se29 Se 0.93270 0.59992 0.32408 1.00000
Se30 Se 0.85114 0.50806 0.85900 1.00000
Se31 Se 0.90282 0.09502 0.06436 1.00000
Se32 Se 0.66725 0.84206 0.60851 1.00000
Se33 Se 0.73507 0.34961 0.07187 1.00000
Se34 Se 0.43267 0.40009 0.17591 1.00000
Se35 Se 0.66588 0.10650 0.94591 1.00000
Se36 Se 0.59721 0.09499 0.56437 1.00000
Se37 Se 0.64888 0.50806 0.35899 1.00000
Se38 Se 0.12398 0.51450 0.99854 1.00000
Se39 Se 0.35112 0.49193 0.64101 1.00000
Se40 Se 0.23504 0.65039 0.42814 1.00000
Se41 Se 0.16723 0.15792 0.89150 1.00000
Se42 Se 0.42132 0.89592 0.84024 1.00000
Se43 Se 0.07866 0.89593 0.34022 1.00000
Se44 Se 0.40279 0.90501 0.43563 1.00000
Se45 Se 0.28956 0.42483 0.80536 1.00000
Se46 Se 0.33412 0.89350 0.05409 1.00000
Se47 Se 0.14886 0.49194 0.14100 1.00000
Se48 Se 0.68151 0.98829 0.74224 1.00000
