Li2Mg10B12Rh19
Alexandria ALEXAlex-ID: agm005244334 · Space group: Pbam (#55)
Basic Information
Formula
Li2Mg10B12Rh19
Alex-ID
agm005244334
Elements
4
Sites
86
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
1,065.92
ų
Cell a
2.8834
Å
Cell b
13.8878
Å
Cell c
26.6188
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li2Mg10B12Rh19
Li
4.00 · 4.7%
Mg
20.00 · 23.3%
B
24.00 · 27.9%
Rh
38.00 · 44.2%
Energy & Stability
Energy above hull
0.0163
eV/atom
Formation energy
-0.5263
eV/atom
Corrected total energy
-524.4259
eV
Raw total energy
-524.4259
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.2812
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B10C12D19_0_spg55
Decomposition
LiBRh Mg6B6Rh11 Mg5(BRh2)4 LiB3
Computed at
2024-10-06 04:44:41
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: agm005244334).
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 agm005244334
data_agm005244334
_cell_length_a 2.88336
_cell_length_b 13.88785
_cell_length_c 26.61883
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1065.91697
_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
Li1 Li 0.00000 0.01691 0.04443 1.00000
Li2 Li 0.00000 0.98309 0.95557 1.00000
Li3 Li 0.00000 0.48309 0.54443 1.00000
Li4 Li 0.00000 0.51691 0.45557 1.00000
Mg1 Mg 0.00000 0.03870 0.22990 1.00000
Mg2 Mg 0.00000 0.96130 0.77010 1.00000
Mg3 Mg 0.00000 0.46130 0.72990 1.00000
Mg4 Mg 0.00000 0.53870 0.27010 1.00000
Mg5 Mg 0.00000 0.34532 0.03160 1.00000
Mg6 Mg 0.00000 0.65468 0.96840 1.00000
Mg7 Mg 0.00000 0.15468 0.53160 1.00000
Mg8 Mg 0.00000 0.84532 0.46840 1.00000
Mg9 Mg 0.00000 0.07128 0.33084 1.00000
Mg10 Mg 0.00000 0.92872 0.66916 1.00000
Mg11 Mg 0.00000 0.42872 0.83084 1.00000
Mg12 Mg 0.00000 0.57128 0.16916 1.00000
Mg13 Mg 0.00000 0.26320 0.35890 1.00000
Mg14 Mg 0.00000 0.73680 0.64110 1.00000
Mg15 Mg 0.00000 0.23680 0.85890 1.00000
Mg16 Mg 0.00000 0.76320 0.14110 1.00000
Mg17 Mg 0.00000 0.21649 0.18644 1.00000
Mg18 Mg 0.00000 0.78351 0.81356 1.00000
Mg19 Mg 0.00000 0.28351 0.68644 1.00000
Mg20 Mg 0.00000 0.71649 0.31356 1.00000
B1 B 0.00000 0.32463 0.26343 1.00000
B2 B 0.00000 0.67537 0.73657 1.00000
B3 B 0.00000 0.17537 0.76343 1.00000
B4 B 0.00000 0.82463 0.23657 1.00000
B5 B 0.00000 0.38539 0.14347 1.00000
B6 B 0.00000 0.61461 0.85653 1.00000
B7 B 0.00000 0.11461 0.64347 1.00000
B8 B 0.00000 0.88539 0.35653 1.00000
B9 B 0.00000 0.17102 0.08427 1.00000
B10 B 0.00000 0.82898 0.91573 1.00000
B11 B 0.00000 0.32898 0.58427 1.00000
B12 B 0.00000 0.67102 0.41573 1.00000
B13 B 0.00000 0.45660 0.36921 1.00000
B14 B 0.00000 0.54340 0.63079 1.00000
B15 B 0.00000 0.04340 0.86921 1.00000
B16 B 0.00000 0.95660 0.13079 1.00000
B17 B 0.00000 0.05645 0.44399 1.00000
B18 B 0.00000 0.94355 0.55601 1.00000
B19 B 0.00000 0.44355 0.94399 1.00000
B20 B 0.00000 0.55645 0.05601 1.00000
B21 B 0.00000 0.29274 0.46084 1.00000
B22 B 0.00000 0.70726 0.53916 1.00000
B23 B 0.00000 0.20726 0.96084 1.00000
B24 B 0.00000 0.79274 0.03916 1.00000
Rh1 Rh 0.50000 0.27942 0.11165 1.00000
Rh2 Rh 0.50000 0.72058 0.88835 1.00000
Rh3 Rh 0.50000 0.22058 0.61165 1.00000
Rh4 Rh 0.50000 0.77942 0.38835 1.00000
Rh5 Rh 0.50000 0.07552 0.12409 1.00000
Rh6 Rh 0.50000 0.92448 0.87591 1.00000
Rh7 Rh 0.50000 0.42448 0.62409 1.00000
Rh8 Rh 0.50000 0.57552 0.37591 1.00000
Rh9 Rh 0.50000 0.17484 0.43757 1.00000
Rh10 Rh 0.50000 0.82516 0.56243 1.00000
Rh11 Rh 0.50000 0.32516 0.93757 1.00000
Rh12 Rh 0.50000 0.67484 0.06243 1.00000
Rh13 Rh 0.50000 0.37999 0.41802 1.00000
Rh14 Rh 0.50000 0.62001 0.58198 1.00000
Rh15 Rh 0.50000 0.12001 0.91802 1.00000
Rh16 Rh 0.50000 0.87999 0.08198 1.00000
Rh17 Rh 0.50000 0.17356 0.02104 1.00000
Rh18 Rh 0.50000 0.82644 0.97896 1.00000
Rh19 Rh 0.50000 0.32644 0.52104 1.00000
Rh20 Rh 0.50000 0.67356 0.47896 1.00000
Rh21 Rh 0.50000 0.47722 0.10311 1.00000
Rh22 Rh 0.50000 0.52278 0.89689 1.00000
Rh23 Rh 0.50000 0.02278 0.60311 1.00000
Rh24 Rh 0.50000 0.97722 0.39689 1.00000
Rh25 Rh 0.50000 0.00000 0.50000 1.00000
Rh26 Rh 0.50000 0.50000 0.00000 1.00000
Rh27 Rh 0.50000 0.20999 0.27257 1.00000
Rh28 Rh 0.50000 0.79001 0.72743 1.00000
Rh29 Rh 0.50000 0.29001 0.77257 1.00000
Rh30 Rh 0.50000 0.70999 0.22743 1.00000
Rh31 Rh 0.50000 0.40407 0.31276 1.00000
Rh32 Rh 0.50000 0.59593 0.68724 1.00000
Rh33 Rh 0.50000 0.09593 0.81276 1.00000
Rh34 Rh 0.50000 0.90407 0.18724 1.00000
Rh35 Rh 0.50000 0.39070 0.20537 1.00000
Rh36 Rh 0.50000 0.60930 0.79463 1.00000
Rh37 Rh 0.50000 0.10930 0.70537 1.00000
Rh38 Rh 0.50000 0.89070 0.29463 1.00000
