RbTb(BH4)4
Alexandria ALEXAlex-ID: agm006754758 · Space group: I4_1/a (#88)
Basic Information
Formula
RbTb(BH4)4
Alex-ID
agm006754758
Elements
4
Sites
44
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
505.45
ų
Cell a
10.3564
Å
Cell b
10.3564
Å
Cell c
10.3564
Å
α angle
137.27
°
β angle
137.27
°
γ angle
62.03
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
RbTb(BH4)4
Rb
2.00 · 4.5%
Tb
2.00 · 4.5%
B
8.00 · 18.2%
H
32.00 · 72.7%
Energy & Stability
Energy above hull
0.0045
eV/atom
Formation energy
-0.4264
eV/atom
Corrected total energy
-187.0506
eV
Raw total energy
-187.0506
eV
Electronic Structure
Indirect band gap
6.0891
eV
Direct band gap
6.1277
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC4D16_6_spg88
Decomposition
RbTb(BH4)4
Computed at
2024-09-13 17:26:21.163037
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: agm006754758).
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 agm006754758
data_agm006754758
_cell_length_a 10.35639
_cell_length_b 10.35639
_cell_length_c 10.35639
_cell_angle_alpha 137.26758
_cell_angle_beta 137.26758
_cell_angle_gamma 62.02660
_cell_volume 505.44512
_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 0.00000 0.00000 0.00000 1.00000
Rb2 Rb 0.75000 0.25000 0.50000 1.00000
Tb1 Tb 0.50000 0.50000 0.00000 1.00000
Tb2 Tb 0.25000 0.75000 0.50000 1.00000
B1 B 0.45394 0.31852 0.62610 1.00000
B2 B 0.69242 0.82784 0.37390 1.00000
B3 B 0.05758 0.42216 0.12610 1.00000
B4 B 0.29606 0.93148 0.87390 1.00000
B5 B 0.17216 0.54606 0.86458 1.00000
B6 B 0.68148 0.30758 0.13542 1.00000
B7 B 0.06852 0.94242 0.36458 1.00000
B8 B 0.57784 0.70394 0.63542 1.00000
H1 H 0.38500 0.47062 0.68466 1.00000
H2 H 0.78596 0.70034 0.31534 1.00000
H3 H 0.96404 0.54966 0.18466 1.00000
H4 H 0.36500 0.77938 0.81534 1.00000
H5 H 0.29966 0.61500 0.08562 1.00000
H6 H 0.52938 0.21404 0.91438 1.00000
H7 H 0.22062 0.03596 0.58562 1.00000
H8 H 0.45034 0.63500 0.41438 1.00000
H9 H 0.62655 0.36032 0.81134 1.00000
H10 H 0.54898 0.81521 0.18866 1.00000
H11 H 0.20102 0.43479 0.31134 1.00000
H12 H 0.12345 0.88968 0.68866 1.00000
H13 H 0.18479 0.37345 0.73377 1.00000
H14 H 0.63968 0.45102 0.26623 1.00000
H15 H 0.11032 0.79898 0.23377 1.00000
H16 H 0.56521 0.87655 0.76623 1.00000
H17 H 0.37595 0.22092 0.58790 1.00000
H18 H 0.63302 0.78805 0.41210 1.00000
H19 H 0.11698 0.46195 0.08790 1.00000
H20 H 0.37405 0.02908 0.91210 1.00000
H21 H 0.21195 0.62405 0.84497 1.00000
H22 H 0.77908 0.36698 0.15503 1.00000
H23 H 0.97092 0.88302 0.34497 1.00000
H24 H 0.53805 0.62595 0.65503 1.00000
H25 H 0.43028 0.23393 0.44534 1.00000
H26 H 0.78859 0.98494 0.55466 1.00000
H27 H 0.96141 0.26506 0.94534 1.00000
H28 H 0.31972 0.01607 0.05466 1.00000
H29 H 0.01506 0.56972 0.80365 1.00000
H30 H 0.76607 0.21141 0.19635 1.00000
H31 H 0.98393 0.03859 0.30365 1.00000
H32 H 0.73494 0.68028 0.69635 1.00000
