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Rb4BiTe7As3

Alexandria ALEX

Alex-ID: agm008951122 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Rb4BiTe7As3
Alex-ID
agm008951122
Elements
4
Sites
120
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
5,148.54
ų
Cell a
14.1875
Å
Cell b
14.4791
Å
Cell c
25.3825
Å
α angle
90.00
°
β angle
90.00
°
γ angle
80.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4BiTe7As3
Rb
32.00 · 26.7%
Bi
8.00 · 6.7%
Te
56.00 · 46.7%
As
24.00 · 20.0%

Energy & Stability

Energy above hull
0.0148
eV/atom
Formation energy
-0.5152
eV/atom
Corrected total energy
-411.3584
eV
Raw total energy
-411.3584
eV

Electronic Structure

Indirect band gap
1.2931
eV
Direct band gap
1.3679
eV
DOS at Fermi level
-0.0083
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D7_0_spg14

Decomposition

Rb2Te3 RbBiTe2 Rb2Te5 As

Computed at

2024-12-16 07:07:18

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: agm008951122).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm008951122
data_agm008951122
_cell_length_a     14.18747
_cell_length_b     14.47912
_cell_length_c     25.38253
_cell_angle_alpha  90.00251
_cell_angle_beta   89.99840
_cell_angle_gamma  80.90217
_cell_volume       5148.53788
_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 0.10618 0.25824 0.71291 1.00000
  Rb2 Rb 0.60612 0.75833 0.78709 1.00000
  Rb3 Rb 0.89385 0.74166 0.28707 1.00000
  Rb4 Rb 0.39386 0.24183 0.21291 1.00000
  Rb5 Rb 0.60664 0.53534 0.07595 1.00000
  Rb6 Rb 0.10681 0.03522 0.42402 1.00000
  Rb7 Rb 0.39323 0.46478 0.92403 1.00000
  Rb8 Rb 0.89333 0.96468 0.57598 1.00000
  Rb9 Rb 0.88386 0.57043 0.69545 1.00000
  Rb10 Rb 0.38392 0.07031 0.80460 1.00000
  Rb11 Rb 0.11610 0.42954 0.30456 1.00000
  Rb12 Rb 0.61614 0.92947 0.19547 1.00000
  Rb13 Rb 0.42320 0.83100 0.03138 1.00000
  Rb14 Rb 0.92331 0.33085 0.46859 1.00000
  Rb15 Rb 0.57672 0.16917 0.96859 1.00000
  Rb16 Rb 0.07688 0.66913 0.53141 1.00000
  Rb17 Rb 0.63392 0.08413 0.66208 1.00000
  Rb18 Rb 0.13383 0.58410 0.83794 1.00000
  Rb19 Rb 0.36616 0.91581 0.33787 1.00000
  Rb20 Rb 0.86607 0.41590 0.16201 1.00000
  Rb21 Rb 0.95536 0.89083 0.77554 1.00000
  Rb22 Rb 0.45534 0.39085 0.72446 1.00000
  Rb23 Rb 0.04450 0.10917 0.22455 1.00000
  Rb24 Rb 0.54460 0.60903 0.27557 1.00000
  Rb25 Rb 0.85772 0.02136 0.06263 1.00000
  Rb26 Rb 0.35779 0.52130 0.43734 1.00000
  Rb27 Rb 0.14225 0.97871 0.93736 1.00000
  Rb28 Rb 0.64231 0.47865 0.56266 1.00000
  Rb29 Rb 0.07524 0.68798 0.04000 1.00000
  Rb30 Rb 0.57536 0.18774 0.46004 1.00000
  Rb31 Rb 0.92464 0.31214 0.95997 1.00000
  Rb32 Rb 0.42479 0.81208 0.54003 1.00000
  Bi1 Bi 0.74102 0.76216 0.95162 1.00000
  Bi2 Bi 0.24109 0.26208 0.54839 1.00000
  Bi3 Bi 0.25889 0.23794 0.04839 1.00000
  Bi4 Bi 0.75901 0.73784 0.45162 1.00000
  Bi5 Bi 0.79426 0.26616 0.79479 1.00000
  Bi6 Bi 0.29431 0.76608 0.70523 1.00000
  Bi7 Bi 0.20567 0.73392 0.20521 1.00000
  Bi8 Bi 0.70573 0.23382 0.29476 1.00000
  Te1 Te 0.89112 0.13967 0.70587 1.00000
  Te2 Te 0.39113 0.63964 0.79416 1.00000
  Te3 Te 0.10888 0.86032 0.29418 1.00000
  Te4 Te 0.60889 0.36035 0.20586 1.00000
  Te5 Te 0.71391 0.38854 0.69685 1.00000
  Te6 Te 0.21390 0.88854 0.80315 1.00000
  Te7 Te 0.28598 0.61138 0.30313 1.00000
  Te8 Te 0.78597 0.11142 0.19680 1.00000
  Te9 Te 0.76151 0.21740 0.55882 1.00000
  Te10 Te 0.26143 0.71745 0.94119 1.00000
  Te11 Te 0.23873 0.78256 0.44116 1.00000
  Te12 Te 0.73848 0.28267 0.05879 1.00000
  Te13 Te 0.84166 0.60688 0.02849 1.00000
  Te14 Te 0.34173 0.10680 0.47151 1.00000
  Te15 Te 0.15825 0.39317 0.97149 1.00000
  Te16 Te 0.65836 0.89311 0.52850 1.00000
  Te17 Te 0.67645 0.85910 0.05856 1.00000
  Te18 Te 0.17656 0.35898 0.44143 1.00000
  Te19 Te 0.32350 0.14098 0.94146 1.00000
  Te20 Te 0.82362 0.64093 0.55856 1.00000
  Te21 Te 0.73387 0.66365 0.18253 1.00000
  Te22 Te 0.23406 0.16358 0.31744 1.00000
  Te23 Te 0.26603 0.33635 0.81745 1.00000
  Te24 Te 0.76607 0.83633 0.68254 1.00000
  Te25 Te 0.62010 0.15052 0.81126 1.00000
  Te26 Te 0.12012 0.65045 0.68875 1.00000
  Te27 Te 0.37985 0.84955 0.18870 1.00000
  Te28 Te 0.87989 0.34949 0.31121 1.00000
  Te29 Te 0.59247 0.92732 0.89883 1.00000
  Te30 Te 0.09248 0.42723 0.60118 1.00000
  Te31 Te 0.40748 0.07283 0.10119 1.00000
  Te32 Te 0.90751 0.57268 0.39879 1.00000
  Te33 Te 0.93609 0.11719 0.85967 1.00000
  Te34 Te 0.43608 0.61714 0.64031 1.00000
  Te35 Te 0.06391 0.88291 0.14034 1.00000
  Te36 Te 0.56397 0.38268 0.35974 1.00000
  Te37 Te 0.91316 0.88158 0.93332 1.00000
  Te38 Te 0.41320 0.38151 0.56668 1.00000
  Te39 Te 0.08677 0.11853 0.06669 1.00000
  Te40 Te 0.58690 0.61838 0.43335 1.00000
  Te41 Te 0.65551 0.35605 0.88622 1.00000
  Te42 Te 0.15557 0.85601 0.61382 1.00000
  Te43 Te 0.34430 0.64408 0.11373 1.00000
  Te44 Te 0.84462 0.14395 0.38612 1.00000
  Te45 Te 0.58603 0.63515 0.92753 1.00000
  Te46 Te 0.08613 0.13503 0.57248 1.00000
  Te47 Te 0.41385 0.36500 0.07247 1.00000
  Te48 Te 0.91397 0.86489 0.42751 1.00000
  Te49 Te 0.85715 0.68828 0.84943 1.00000
  Te50 Te 0.35726 0.18822 0.65055 1.00000
  Te51 Te 0.14273 0.31181 0.15057 1.00000
  Te52 Te 0.64285 0.81173 0.34945 1.00000
  Te53 Te 0.93474 0.41015 0.82102 1.00000
  Te54 Te 0.43480 0.91009 0.67900 1.00000
  Te55 Te 0.06515 0.58997 0.17897 1.00000
  Te56 Te 0.56528 0.08986 0.32103 1.00000
  As1 As 0.84664 0.28191 0.63878 1.00000
  As2 As 0.34660 0.78190 0.86122 1.00000
  As3 As 0.15341 0.71808 0.36127 1.00000
  As4 As 0.65330 0.21814 0.13874 1.00000
  As5 As 0.81445 0.73721 0.10413 1.00000
  As6 As 0.31458 0.23711 0.39586 1.00000
  As7 As 0.18547 0.26282 0.89586 1.00000
  As8 As 0.68556 0.76277 0.60413 1.00000
  As9 As 0.72007 0.98894 0.83889 1.00000
  As10 As 0.22006 0.48883 0.66112 1.00000
  As11 As 0.27992 0.01122 0.16115 1.00000
  As12 As 0.77991 0.51106 0.33887 1.00000
  As13 As 0.80870 0.04526 0.91455 1.00000
  As14 As 0.30869 0.54517 0.58546 1.00000
  As15 As 0.19131 0.95490 0.08549 1.00000
  As16 As 0.69136 0.45470 0.41456 1.00000
  As17 As 0.73323 0.50091 0.91759 1.00000
  As18 As 0.23335 0.00083 0.58245 1.00000
  As19 As 0.26660 0.49917 0.08241 1.00000
  As20 As 0.76681 0.99917 0.41755 1.00000
  As21 As 0.78029 0.53825 0.82609 1.00000
  As22 As 0.28038 0.03821 0.67394 1.00000
  As23 As 0.21958 0.46185 0.17392 1.00000
  As24 As 0.71973 0.96175 0.32608 1.00000
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