NaH9Rh2C5O12
Alexandria ALEXAlex-ID: agm005270796 · 空间群: P2_1/c (#14)
基础信息
化学式
NaH9Rh2C5O12
Alex-ID
agm005270796
元素数
5
位点数
116
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,333.47
ų
晶胞参数 a
6.8182
Å
晶胞参数 b
11.2315
Å
晶胞参数 c
18.3552
Å
α 角
90.00
°
β 角
108.44
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
NaH9Rh2C5O12
Na
4.00 · 3.4%
H
36.00 · 31.0%
Rh
8.00 · 6.9%
C
20.00 · 17.2%
O
48.00 · 41.4%
能量与稳定性
凸包上方能量
0.1539
eV/atom
形成能
-1.2649
eV/atom
校正后总能量
-749.9182
eV
原始总能量
-716.2082
eV
电子结构
间接带隙
1.6633
eV
直接带隙
1.6633
eV
费米能级态密度
-0.0002
总磁矩
0.5532
μB
其他信息
原型 ID
AB2C5D9E12_0_spg14
分解产物
NaHCO3 H2O C Rh CO2
计算时间
2024-10-18 11:39:58
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005270796).
文献引用
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}
}晶体结构 3D 渲染
加载 3D 结构...
样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005270796
data_agm005270796
_cell_length_a 6.81817
_cell_length_b 11.23151
_cell_length_c 18.35525
_cell_angle_alpha 90.00000
_cell_angle_beta 108.43666
_cell_angle_gamma 90.00000
_cell_volume 1333.46914
_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
Na1 Na 0.70654 0.02213 0.40066 1.00000
Na2 Na 0.70654 0.47787 0.90066 1.00000
Na3 Na 0.29346 0.97787 0.59934 1.00000
Na4 Na 0.29346 0.52213 0.09934 1.00000
H1 H 0.53736 0.17188 0.49833 1.00000
H2 H 0.53736 0.32812 0.99833 1.00000
H3 H 0.46264 0.82812 0.50167 1.00000
H4 H 0.46264 0.67188 0.00167 1.00000
H5 H 0.68008 0.39688 0.15871 1.00000
H6 H 0.68008 0.10312 0.65871 1.00000
H7 H 0.31992 0.60312 0.84129 1.00000
H8 H 0.31992 0.89688 0.34129 1.00000
H9 H 0.76819 0.51092 0.12563 1.00000
H10 H 0.76819 0.98908 0.62563 1.00000
H11 H 0.23181 0.48908 0.87437 1.00000
H12 H 0.23181 0.01092 0.37437 1.00000
H13 H 0.76267 0.22408 0.51515 1.00000
H14 H 0.76267 0.27592 0.01515 1.00000
H15 H 0.23733 0.77592 0.48485 1.00000
H16 H 0.23733 0.72408 0.98485 1.00000
H17 H 0.15346 0.71945 0.22733 1.00000
H18 H 0.15346 0.78055 0.72733 1.00000
H19 H 0.84654 0.28055 0.77267 1.00000
H20 H 0.84654 0.21945 0.27267 1.00000
H21 H 0.85244 0.91763 0.23882 1.00000
H22 H 0.85244 0.58237 0.73882 1.00000
H23 H 0.14756 0.08237 0.76118 1.00000
H24 H 0.14756 0.41763 0.26118 1.00000
H25 H 0.96722 0.74873 0.54951 1.00000
H26 H 0.96722 0.75127 0.04951 1.00000
H27 H 0.03278 0.25127 0.45049 1.00000
H28 H 0.03278 0.24873 0.95049 1.00000
H29 H 0.57392 0.36995 0.41437 1.00000
H30 H 0.57392 0.13005 0.91437 1.00000
H31 H 0.42608 0.63005 0.58563 1.00000
H32 H 0.42608 0.86995 0.08563 1.00000
H33 H 0.26386 0.56636 0.42260 1.00000
H34 H 0.26386 0.93364 0.92260 1.00000
H35 H 0.73614 0.43364 0.57740 1.00000
H36 H 0.73614 0.06636 0.07740 1.00000
Rh1 Rh 0.70830 0.70263 0.38198 1.00000
Rh2 Rh 0.70830 0.79737 0.88198 1.00000
Rh3 Rh 0.29170 0.29737 0.61802 1.00000
Rh4 Rh 0.29170 0.20263 0.11802 1.00000
Rh5 Rh 0.71063 0.58641 0.27051 1.00000
Rh6 Rh 0.71063 0.91359 0.77051 1.00000
Rh7 Rh 0.28937 0.41359 0.72949 1.00000
Rh8 Rh 0.28937 0.08641 0.22949 1.00000
C1 C 0.31667 0.69728 0.25700 1.00000
C2 C 0.31667 0.80272 0.75700 1.00000
C3 C 0.68333 0.30272 0.74300 1.00000
C4 C 0.68333 0.19728 0.24300 1.00000
C5 C 0.10105 0.59040 0.39338 1.00000
C6 C 0.10105 0.90960 0.89338 1.00000
C7 C 0.89895 0.40960 0.60662 1.00000
C8 C 0.89895 0.09040 0.10662 1.00000
C9 C 0.81028 0.83712 0.26490 1.00000
C10 C 0.81028 0.66288 0.76490 1.00000
C11 C 0.18972 0.16288 0.73510 1.00000
C12 C 0.18972 0.33712 0.23510 1.00000
C13 C 0.61141 0.45191 0.38812 1.00000
C14 C 0.61141 0.04809 0.88812 1.00000
C15 C 0.38859 0.54809 0.61188 1.00000
C16 C 0.38859 0.95191 0.11188 1.00000
C17 C 0.87331 0.83155 0.53973 1.00000
C18 C 0.87331 0.66845 0.03973 1.00000
C19 C 0.12669 0.16845 0.46027 1.00000
C20 C 0.12669 0.33155 0.96027 1.00000
O1 O 0.39767 0.73967 0.32476 1.00000
O2 O 0.39767 0.76033 0.82476 1.00000
O3 O 0.60233 0.26033 0.67524 1.00000
O4 O 0.60233 0.23967 0.17524 1.00000
O5 O 0.40435 0.63037 0.22074 1.00000
O6 O 0.40435 0.86963 0.72074 1.00000
O7 O 0.59565 0.36963 0.77926 1.00000
O8 O 0.59565 0.13037 0.27926 1.00000
O9 O 0.01900 0.66183 0.42986 1.00000
O10 O 0.01900 0.83817 0.92986 1.00000
O11 O 0.98100 0.33817 0.57014 1.00000
O12 O 0.98100 0.16183 0.07014 1.00000
O13 O 0.01606 0.54507 0.32744 1.00000
O14 O 0.01606 0.95493 0.82744 1.00000
O15 O 0.98394 0.45493 0.67256 1.00000
O16 O 0.98394 0.04507 0.17256 1.00000
O17 O 0.71093 0.83258 0.48017 1.00000
O18 O 0.71093 0.66742 0.98017 1.00000
O19 O 0.28907 0.16742 0.51983 1.00000
O20 O 0.28907 0.33258 0.01983 1.00000
O21 O 0.93452 0.91633 0.58621 1.00000
O22 O 0.93452 0.58367 0.08621 1.00000
O23 O 0.06548 0.08367 0.41379 1.00000
O24 O 0.06548 0.41633 0.91379 1.00000
O25 O 0.79625 0.74086 0.22701 1.00000
O26 O 0.79625 0.75914 0.72701 1.00000
O27 O 0.20375 0.25914 0.77299 1.00000
O28 O 0.20375 0.24086 0.27299 1.00000
O29 O 0.62968 0.43939 0.32146 1.00000
O30 O 0.62968 0.06061 0.82146 1.00000
O31 O 0.37032 0.56061 0.67854 1.00000
O32 O 0.37032 0.93939 0.17854 1.00000
O33 O 0.78384 0.85061 0.33044 1.00000
O34 O 0.78384 0.64939 0.83044 1.00000
O35 O 0.21616 0.14939 0.66956 1.00000
O36 O 0.21616 0.35061 0.16956 1.00000
O37 O 0.63146 0.54750 0.42761 1.00000
O38 O 0.63146 0.95250 0.92761 1.00000
O39 O 0.36854 0.45250 0.57239 1.00000
O40 O 0.36854 0.04750 0.07239 1.00000
O41 O 0.67182 0.48415 0.15367 1.00000
O42 O 0.67182 0.01585 0.65367 1.00000
O43 O 0.32818 0.51585 0.84633 1.00000
O44 O 0.32818 0.98415 0.34633 1.00000
O45 O 0.65571 0.17659 0.47846 1.00000
O46 O 0.65571 0.32341 0.97846 1.00000
O47 O 0.34429 0.82341 0.52154 1.00000
O48 O 0.34429 0.67659 0.02154 1.00000
