H30Rh2W(BrN)10
Alexandria ALEXAlex-ID: agm006285183 · Space group: C2/m (#12)
Basic Information
Formula
H30Rh2W(BrN)10
Alex-ID
agm006285183
Elements
5
Sites
53
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
713.94
ų
Cell a
7.3721
Å
Cell b
7.3721
Å
Cell c
14.1359
Å
α angle
81.38
°
β angle
81.38
°
γ angle
70.99
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
H30Rh2W(BrN)10
H
30.00 · 56.6%
Rh
2.00 · 3.8%
W
1.00 · 1.9%
Br
10.00 · 18.9%
N
10.00 · 18.9%
Energy & Stability
Energy above hull
0.0306
eV/atom
Formation energy
-0.6287
eV/atom
Corrected total energy
-254.4233
eV
Raw total energy
-254.4233
eV
Electronic Structure
Indirect band gap
0.0193
eV
Direct band gap
0.0949
eV
DOS at Fermi level
7.3067
Total magnetisation
2.0000
μB
Additional Information
Prototype ID
AB2C10D10E30_0_spg12
Decomposition
W2N3 RhN2 RhBr3 H4BrN Rh
Computed at
2024-10-13 03:33:49.907036
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: agm006285183).
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 agm006285183
data_agm006285183
_cell_length_a 7.37205
_cell_length_b 7.37205
_cell_length_c 14.13592
_cell_angle_alpha 81.38278
_cell_angle_beta 81.38278
_cell_angle_gamma 70.98827
_cell_volume 713.93579
_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
H1 H 0.73614 0.33848 0.12136 1.00000
H2 H 0.33848 0.73614 0.12136 1.00000
H3 H 0.26386 0.66152 0.87864 1.00000
H4 H 0.66152 0.26386 0.87864 1.00000
H5 H 0.77937 0.50180 0.03529 1.00000
H6 H 0.50180 0.77937 0.03529 1.00000
H7 H 0.22063 0.49820 0.96471 1.00000
H8 H 0.49820 0.22063 0.96471 1.00000
H9 H 0.94247 0.38788 0.11012 1.00000
H10 H 0.38788 0.94247 0.11012 1.00000
H11 H 0.05753 0.61212 0.88988 1.00000
H12 H 0.61212 0.05753 0.88988 1.00000
H13 H 0.87527 0.48068 0.34350 1.00000
H14 H 0.48068 0.87527 0.34350 1.00000
H15 H 0.12473 0.51932 0.65650 1.00000
H16 H 0.51932 0.12473 0.65650 1.00000
H17 H 0.02526 0.47462 0.24300 1.00000
H18 H 0.47462 0.02526 0.24300 1.00000
H19 H 0.97474 0.52538 0.75700 1.00000
H20 H 0.52538 0.97474 0.75700 1.00000
H21 H 0.94317 0.67207 0.29854 1.00000
H22 H 0.67207 0.94317 0.29854 1.00000
H23 H 0.05683 0.32793 0.70146 1.00000
H24 H 0.32793 0.05683 0.70146 1.00000
H25 H 0.44929 0.44929 0.24094 1.00000
H26 H 0.55071 0.55071 0.75906 1.00000
H27 H 0.59434 0.40361 0.32744 1.00000
H28 H 0.40361 0.59434 0.32744 1.00000
H29 H 0.40566 0.59639 0.67256 1.00000
H30 H 0.59639 0.40566 0.67256 1.00000
Rh1 Rh 0.67443 0.67443 0.19473 1.00000
Rh2 Rh 0.32557 0.32557 0.80527 1.00000
W1 W 0.00000 0.00000 0.50000 1.00000
Br1 Br 0.00171 0.00171 0.68284 1.00000
Br2 Br 0.99829 0.99829 0.31716 1.00000
Br3 Br 0.29763 0.70237 0.50000 1.00000
Br4 Br 0.70237 0.29763 0.50000 1.00000
Br5 Br 0.21375 0.21375 0.46564 1.00000
Br6 Br 0.78625 0.78625 0.53436 1.00000
Br7 Br 0.86625 0.86625 0.08865 1.00000
Br8 Br 0.13375 0.13375 0.91135 1.00000
Br9 Br 0.32186 0.32186 0.12884 1.00000
Br10 Br 0.67814 0.67814 0.87116 1.00000
N1 N 0.79621 0.44862 0.10636 1.00000
N2 N 0.44862 0.79621 0.10636 1.00000
N3 N 0.20379 0.55138 0.89364 1.00000
N4 N 0.55138 0.20379 0.89364 1.00000
N5 N 0.90434 0.56060 0.28033 1.00000
N6 N 0.56060 0.90434 0.28033 1.00000
N7 N 0.09566 0.43940 0.71967 1.00000
N8 N 0.43940 0.09566 0.71967 1.00000
N9 N 0.51211 0.51211 0.28239 1.00000
N10 N 0.48789 0.48789 0.71761 1.00000
