RbLi2Tb4(BO3)5

Alexandria ALEX

Alex-ID: agm010901560 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula

RbLi2Tb4(BO3)5

Alex-ID

agm010901560

Elements

Sites

108

Space group

P2/c (#13)

Crystal system

monoclinic

Volume

1,327.66

Å³

Cell a

6.4567

Cell b

10.6470

Cell c

20.0557

α angle

74.36

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

RbLi2Tb4(BO3)5

4.00 · 3.7%

8.00 · 7.4%

16.00 · 14.8%

20.00 · 18.5%

60.00 · 55.6%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-3.2715

eV/atom

Corrected total energy

-877.6647

Raw total energy

-835.5273

Electronic Structure

Indirect band gap

4.5212

Direct band gap

4.5678

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4D5E15_1_spg13

Decomposition

RbLi2Tb4(BO3)5

Computed at

2024-08-25 00:06:57.474153

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: agm010901560).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010901560
data_agm010901560
_cell_length_a     6.45674
_cell_length_b     10.64701
_cell_length_c     20.05567
_cell_angle_alpha  74.35653
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1327.65590
_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 0.08673 0.19597 0.86590 1.00000
  Rb2 Rb 0.91327 0.80403 0.13410 1.00000
  Rb3 Rb 0.08673 0.80403 0.63410 1.00000
  Rb4 Rb 0.91327 0.19597 0.36590 1.00000
  Li1 Li 0.97502 0.48835 0.65226 1.00000
  Li2 Li 0.02498 0.51165 0.34774 1.00000
  Li3 Li 0.97502 0.51165 0.84774 1.00000
  Li4 Li 0.02498 0.48835 0.15226 1.00000
  Li5 Li 0.98437 0.12031 0.65711 1.00000
  Li6 Li 0.01563 0.87969 0.34289 1.00000
  Li7 Li 0.98437 0.87969 0.84289 1.00000
  Li8 Li 0.01563 0.12031 0.15711 1.00000
  Tb1 Tb 0.33969 0.30728 0.65065 1.00000
  Tb2 Tb 0.66031 0.69272 0.34935 1.00000
  Tb3 Tb 0.33969 0.69272 0.84935 1.00000
  Tb4 Tb 0.66031 0.30728 0.15065 1.00000
  Tb5 Tb 0.59597 0.00000 0.75000 1.00000
  Tb6 Tb 0.40403 0.00000 0.25000 1.00000
  Tb7 Tb 0.58468 0.50000 0.75000 1.00000
  Tb8 Tb 0.41532 0.50000 0.25000 1.00000
  Tb9 Tb 0.64127 0.91178 0.94560 1.00000
  Tb10 Tb 0.35873 0.08822 0.05440 1.00000
  Tb11 Tb 0.64127 0.08822 0.55440 1.00000
  Tb12 Tb 0.35873 0.91178 0.44560 1.00000
  Tb13 Tb 0.64683 0.38883 0.95436 1.00000
  Tb14 Tb 0.35317 0.61117 0.04564 1.00000
  Tb15 Tb 0.64683 0.61117 0.54564 1.00000
  Tb16 Tb 0.35317 0.38883 0.45436 1.00000
  B1 B 0.78198 0.30295 0.64901 1.00000
  B2 B 0.21802 0.69705 0.35099 1.00000
  B3 B 0.78198 0.69705 0.85099 1.00000
  B4 B 0.21802 0.30295 0.14901 1.00000
  B5 B 0.16527 0.00000 0.75000 1.00000
  B6 B 0.83473 0.00000 0.25000 1.00000
  B7 B 0.15408 0.50000 0.75000 1.00000
  B8 B 0.84592 0.50000 0.25000 1.00000
  B9 B 0.19217 0.89546 0.95018 1.00000
  B10 B 0.80783 0.10454 0.04982 1.00000
  B11 B 0.19217 0.10454 0.54982 1.00000
  B12 B 0.80783 0.89546 0.45018 1.00000
  B13 B 0.20111 0.39784 0.95769 1.00000
  B14 B 0.79889 0.60216 0.04231 1.00000
  B15 B 0.20111 0.60216 0.54231 1.00000
  B16 B 0.79889 0.39784 0.45769 1.00000
  B17 B 0.58972 0.22237 0.82366 1.00000
  B18 B 0.41028 0.77763 0.17634 1.00000
  B19 B 0.58972 0.77763 0.67634 1.00000
  B20 B 0.41028 0.22237 0.32366 1.00000
  O1 O 0.99021 0.30115 0.65795 1.00000
  O2 O 0.00979 0.69885 0.34205 1.00000
  O3 O 0.99021 0.69885 0.84205 1.00000
  O4 O 0.00979 0.30115 0.15795 1.00000
  O5 O 0.67149 0.18895 0.64944 1.00000
  O6 O 0.32851 0.81105 0.35056 1.00000
  O7 O 0.67149 0.81105 0.85056 1.00000
  O8 O 0.32851 0.18895 0.14944 1.00000
  O9 O 0.67002 0.41909 0.63947 1.00000
  O10 O 0.32998 0.58091 0.36053 1.00000
  O11 O 0.67002 0.58091 0.86053 1.00000
  O12 O 0.32998 0.41909 0.13947 1.00000
  O13 O 0.95259 0.00000 0.75000 1.00000
  O14 O 0.04741 0.00000 0.25000 1.00000
  O15 O 0.27836 0.08435 0.69817 1.00000
  O16 O 0.72164 0.91565 0.30183 1.00000
  O17 O 0.27836 0.91565 0.80183 1.00000
  O18 O 0.72164 0.08435 0.19817 1.00000
  O19 O 0.94071 0.50000 0.75000 1.00000
  O20 O 0.05929 0.50000 0.25000 1.00000
  O21 O 0.26492 0.50727 0.80832 1.00000
  O22 O 0.73508 0.49273 0.19168 1.00000
  O23 O 0.26492 0.49273 0.69168 1.00000
  O24 O 0.73508 0.50727 0.30832 1.00000
  O25 O 0.99142 0.91613 0.93020 1.00000
  O26 O 0.00858 0.08387 0.06980 1.00000
  O27 O 0.99142 0.08387 0.56980 1.00000
  O28 O 0.00858 0.91613 0.43020 1.00000
  O29 O 0.31023 0.98608 0.97188 1.00000
  O30 O 0.68977 0.01392 0.02812 1.00000
  O31 O 0.31023 0.01392 0.52812 1.00000
  O32 O 0.68977 0.98608 0.47188 1.00000
  O33 O 0.30820 0.78432 0.94661 1.00000
  O34 O 0.69180 0.21568 0.05339 1.00000
  O35 O 0.30820 0.21568 0.55339 1.00000
  O36 O 0.69180 0.78432 0.44661 1.00000
  O37 O 0.99717 0.39938 0.94075 1.00000
  O38 O 0.00283 0.60062 0.05925 1.00000
  O39 O 0.99717 0.60062 0.55925 1.00000
  O40 O 0.00283 0.39938 0.44075 1.00000
  O41 O 0.32011 0.51234 0.95364 1.00000
  O42 O 0.67989 0.48766 0.04636 1.00000
  O43 O 0.32011 0.48766 0.54636 1.00000
  O44 O 0.67989 0.51234 0.45364 1.00000
  O45 O 0.31994 0.28442 0.97633 1.00000
  O46 O 0.68006 0.71558 0.02367 1.00000
  O47 O 0.31994 0.71558 0.52367 1.00000
  O48 O 0.68006 0.28442 0.47633 1.00000
  O49 O 0.48414 0.27286 0.76176 1.00000
  O50 O 0.51586 0.72714 0.23824 1.00000
  O51 O 0.48414 0.72714 0.73824 1.00000
  O52 O 0.51586 0.27286 0.26176 1.00000
  O53 O 0.65606 0.31189 0.85799 1.00000
  O54 O 0.34394 0.68811 0.14201 1.00000
  O55 O 0.65606 0.68811 0.64201 1.00000
  O56 O 0.34394 0.31189 0.35799 1.00000
  O57 O 0.63179 0.08921 0.84563 1.00000
  O58 O 0.36821 0.91079 0.15437 1.00000
  O59 O 0.63179 0.91079 0.65437 1.00000
  O60 O 0.36821 0.08921 0.34563 1.00000

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