Ba2Tb19(RhI12)3
Alexandria ALEXAlex-ID: agm009311368 · Space group: P-1 (#2)
Basic Information
Formula
Ba2Tb19(RhI12)3
Alex-ID
agm009311368
Elements
4
Sites
60
Space group
P-1 (#2)
Crystal system
triclinic
Volume
2,451.57
ų
Cell a
9.8374
Å
Cell b
9.8402
Å
Cell c
26.4006
Å
α angle
92.06
°
β angle
92.03
°
γ angle
106.06
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba2Tb19(RhI12)3
Ba
2.00 · 3.3%
Tb
19.00 · 31.7%
Rh
3.00 · 5.0%
I
36.00 · 60.0%
Energy & Stability
Energy above hull
0.0040
eV/atom
Formation energy
-1.2910
eV/atom
Corrected total energy
-247.1814
eV
Raw total energy
-247.1814
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
35.4872
Total magnetisation
1.3860
μB
Additional Information
Prototype ID
A2B3C19D36_0_spg2
Decomposition
Tb6RhI10 Tb7RhI12 BaI2
Computed at
2024-11-05 05:49:46.811080
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: agm009311368).
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 agm009311368
data_agm009311368
_cell_length_a 9.83741
_cell_length_b 9.84018
_cell_length_c 26.40057
_cell_angle_alpha 92.06222
_cell_angle_beta 92.03475
_cell_angle_gamma 106.05758
_cell_volume 2451.57409
_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
Ba1 Ba 0.15786 0.15734 0.83254 1.00000
Ba2 Ba 0.84214 0.84266 0.16746 1.00000
Tb1 Tb 0.57974 0.50371 0.90180 1.00000
Tb2 Tb 0.26093 0.18485 0.24026 1.00000
Tb3 Tb 0.90436 0.83104 0.56572 1.00000
Tb4 Tb 0.41374 0.21178 0.99582 1.00000
Tb5 Tb 0.09380 0.89085 0.33085 1.00000
Tb6 Tb 0.73327 0.53440 0.65730 1.00000
Tb7 Tb 0.23635 0.51375 0.96998 1.00000
Tb8 Tb 0.91759 0.19163 0.30705 1.00000
Tb9 Tb 0.55839 0.83689 0.63176 1.00000
Tb10 Tb 0.73907 0.81515 0.75974 1.00000
Tb11 Tb 0.42026 0.49629 0.09820 1.00000
Tb12 Tb 0.09564 0.16896 0.43428 1.00000
Tb13 Tb 0.90620 0.10915 0.66915 1.00000
Tb14 Tb 0.58626 0.78822 0.00418 1.00000
Tb15 Tb 0.26673 0.46560 0.34270 1.00000
Tb16 Tb 0.08241 0.80837 0.69295 1.00000
Tb17 Tb 0.76365 0.48625 0.03002 1.00000
Tb18 Tb 0.44161 0.16311 0.36824 1.00000
Tb19 Tb 0.50000 0.50000 0.50000 1.00000
Rh1 Rh 0.81926 0.82111 0.66229 1.00000
Rh2 Rh 0.50000 0.50000 0.00000 1.00000
Rh3 Rh 0.18074 0.17889 0.33771 1.00000
I1 I 0.28486 0.51897 0.85300 1.00000
I2 I 0.96663 0.20273 0.19028 1.00000
I3 I 0.60136 0.82320 0.51157 1.00000
I4 I 0.49239 0.17477 0.88105 1.00000
I5 I 0.17433 0.85496 0.21681 1.00000
I6 I 0.79596 0.49694 0.53809 1.00000
I7 I 0.09858 0.18136 0.95992 1.00000
I8 I 0.77733 0.85808 0.29452 1.00000
I9 I 0.41881 0.49891 0.61065 1.00000
I10 I 0.03337 0.79727 0.80972 1.00000
I11 I 0.71514 0.48103 0.14700 1.00000
I12 I 0.39864 0.17680 0.48843 1.00000
I13 I 0.82567 0.14504 0.78319 1.00000
I14 I 0.50761 0.82523 0.11895 1.00000
I15 I 0.20404 0.50306 0.46191 1.00000
I16 I 0.22267 0.14192 0.70548 1.00000
I17 I 0.90142 0.81864 0.04008 1.00000
I18 I 0.58119 0.50109 0.38935 1.00000
I19 I 0.68124 0.82816 0.88929 1.00000
I20 I 0.36435 0.51080 0.22854 1.00000
I21 I 0.00344 0.15863 0.55558 1.00000
I22 I 0.01857 0.46978 0.68431 1.00000
I23 I 0.69889 0.14908 0.02516 1.00000
I24 I 0.37832 0.82694 0.36230 1.00000
I25 I 0.41656 0.81446 0.73554 1.00000
I26 I 0.10031 0.50297 0.07498 1.00000
I27 I 0.77611 0.17429 0.41170 1.00000
I28 I 0.63565 0.48920 0.77146 1.00000
I29 I 0.31876 0.17184 0.11071 1.00000
I30 I 0.99656 0.84137 0.44442 1.00000
I31 I 0.30111 0.85092 0.97484 1.00000
I32 I 0.98143 0.53022 0.31569 1.00000
I33 I 0.62168 0.17306 0.63770 1.00000
I34 I 0.89969 0.49703 0.92502 1.00000
I35 I 0.58344 0.18554 0.26446 1.00000
I36 I 0.22389 0.82571 0.58830 1.00000
