Cs2H12Ru
Alexandria ALEXAlex-ID: agm078713697 · Space group: C2 (#5)
Basic Information
Formula
Cs2H12Ru
Alex-ID
agm078713697
Elements
3
Sites
45
Space group
C2 (#5)
Crystal system
monoclinic
Volume
609.36
ų
Cell a
6.4640
Å
Cell b
6.7388
Å
Cell c
16.4509
Å
α angle
89.46
°
β angle
84.50
°
γ angle
58.79
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs2H12Ru
Cs
6.00 · 13.3%
H
36.00 · 80.0%
Ru
3.00 · 6.7%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.2627
eV/atom
Corrected total energy
-161.4174
eV
Raw total energy
-161.4174
eV
Electronic Structure
Indirect band gap
3.0803
eV
Direct band gap
3.0803
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.2036
μB
Additional Information
Prototype ID
AB2C12_213_spg5
Decomposition
Cs2H12Ru
Computed at
2025-01-09 15:29:05
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: agm078713697).
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 agm078713697
data_agm078713697
_cell_length_a 6.46397
_cell_length_b 6.73883
_cell_length_c 16.45090
_cell_angle_alpha 89.45756
_cell_angle_beta 84.50489
_cell_angle_gamma 58.78520
_cell_volume 609.35796
_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
Cs1 Cs 0.00869 0.99758 0.24601 1.00000
Cs2 Cs 0.99158 0.00262 0.75403 1.00000
Cs3 Cs 0.67720 0.66361 0.57908 1.00000
Cs4 Cs 0.65706 0.67104 0.08766 1.00000
Cs5 Cs 0.34297 0.33016 0.91281 1.00000
Cs6 Cs 0.32312 0.33834 0.42112 1.00000
H1 H 0.89166 0.10291 0.43588 1.00000
H2 H 0.12057 0.88388 0.56321 1.00000
H3 H 0.87937 0.99726 0.43571 1.00000
H4 H 0.11049 0.00066 0.56527 1.00000
H5 H 0.39756 0.90440 0.35029 1.00000
H6 H 0.60495 0.29648 0.64818 1.00000
H7 H 0.56141 0.76653 0.76906 1.00000
H8 H 0.78589 0.55199 0.89685 1.00000
H9 H 0.54880 0.66109 0.76857 1.00000
H10 H 0.77688 0.66826 0.89917 1.00000
H11 H 0.06490 0.56667 0.68494 1.00000
H12 H 0.27168 0.96070 0.98083 1.00000
H13 H 0.22654 0.43373 0.10294 1.00000
H14 H 0.45073 0.22133 0.23007 1.00000
H15 H 0.21317 0.32875 0.10221 1.00000
H16 H 0.44312 0.33690 0.23287 1.00000
H17 H 0.73198 0.23677 0.01698 1.00000
H18 H 0.93737 0.62821 0.31432 1.00000
H19 H 0.28549 0.52678 0.59579 1.00000
H20 H 0.83112 0.41500 0.37574 1.00000
H21 H 0.16300 0.25036 0.62601 1.00000
H22 H 0.71778 0.81095 0.40273 1.00000
H23 H 0.48217 0.16515 0.58494 1.00000
H24 H 0.51362 0.65207 0.41577 1.00000
H25 H 0.95381 0.19174 0.92827 1.00000
H26 H 0.50259 0.07893 0.70817 1.00000
H27 H 0.82678 0.91920 0.95971 1.00000
H28 H 0.38511 0.47556 0.73667 1.00000
H29 H 0.14584 0.83074 0.91847 1.00000
H30 H 0.18620 0.31158 0.74906 1.00000
H31 H 0.61958 0.85932 0.26169 1.00000
H32 H 0.16562 0.74725 0.04222 1.00000
H33 H 0.49238 0.58681 0.29317 1.00000
H34 H 0.05238 0.14294 0.06940 1.00000
H35 H 0.81152 0.49809 0.25195 1.00000
H36 H 0.84824 0.98408 0.08234 1.00000
Ru1 Ru 0.99962 0.00119 0.99985 1.00000
Ru2 Ru 0.66523 0.66883 0.33328 1.00000
Ru3 Ru 0.33424 0.33358 0.66670 1.00000
