H8RuN3Cl5O

Alexandria ALEX

Alex-ID: agm005237091 · 空间群: P2_12_12_1 (#19)

Alexandria Database API

基础信息

化学式

H8RuN3Cl5O

Alex-ID

agm005237091

元素数

位点数

空间群

P2_12_12_1 (#19)

晶系

orthorhombic

体积

1,048.76

Å³

晶胞参数 a

7.0238

晶胞参数 b

10.8636

晶胞参数 c

13.7445

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

H8RuN3Cl5O

32.00 · 44.4%

4.00 · 5.6%

12.00 · 16.7%

20.00 · 27.8%

4.00 · 5.6%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.9303

eV/atom

校正后总能量

-348.0967

原始总能量

-345.2875

电子结构

间接带隙

1.7875

直接带隙

1.7875

费米能级态密度

0.0000

总磁矩

-0.0001

μB

其他信息

原型 ID

ABC3D5E8_1_spg19

分解产物

H8RuN3Cl5O

计算时间

2023-03-23 09:16:30.364915

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: agm005237091).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005237091
data_agm005237091
_cell_length_a     7.02380
_cell_length_b     10.86360
_cell_length_c     13.74452
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1048.75882
_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 0.52039 0.24362 0.11489 1.00000
  H2 H 0.97961 0.75638 0.61489 1.00000
  H3 H 0.47961 0.74362 0.38511 1.00000
  H4 H 0.02039 0.25638 0.88511 1.00000
  H5 H 0.18911 0.26163 0.37547 1.00000
  H6 H 0.31089 0.73837 0.87547 1.00000
  H7 H 0.81089 0.76163 0.12453 1.00000
  H8 H 0.68911 0.23837 0.62453 1.00000
  H9 H 0.73239 0.17606 0.08464 1.00000
  H10 H 0.76761 0.82394 0.58464 1.00000
  H11 H 0.26761 0.67606 0.41536 1.00000
  H12 H 0.23239 0.32394 0.91536 1.00000
  H13 H 0.37888 0.17190 0.34868 1.00000
  H14 H 0.12112 0.82810 0.84868 1.00000
  H15 H 0.62112 0.67190 0.15132 1.00000
  H16 H 0.87888 0.32810 0.65132 1.00000
  H17 H 0.40619 0.32650 0.35948 1.00000
  H18 H 0.09381 0.67350 0.85948 1.00000
  H19 H 0.59381 0.82650 0.14052 1.00000
  H20 H 0.90619 0.17350 0.64052 1.00000
  H21 H 0.71327 0.26581 0.18537 1.00000
  H22 H 0.78673 0.73419 0.68537 1.00000
  H23 H 0.28673 0.76581 0.31463 1.00000
  H24 H 0.21327 0.23419 0.81463 1.00000
  H25 H 0.35946 0.23927 0.45963 1.00000
  H26 H 0.14054 0.76073 0.95963 1.00000
  H27 H 0.64054 0.73927 0.04037 1.00000
  H28 H 0.85946 0.26073 0.54037 1.00000
  H29 H 0.70533 0.33101 0.07457 1.00000
  H30 H 0.79467 0.66899 0.57457 1.00000
  H31 H 0.29467 0.83101 0.42543 1.00000
  H32 H 0.20533 0.16899 0.92543 1.00000
  Ru1 Ru 0.16184 0.00632 0.13879 1.00000
  Ru2 Ru 0.33816 0.99368 0.63879 1.00000
  Ru3 Ru 0.83816 0.50632 0.36121 1.00000
  Ru4 Ru 0.66184 0.49368 0.86121 1.00000
  N1 N 0.00765 0.00711 0.23816 1.00000
  N2 N 0.49235 0.99289 0.73816 1.00000
  N3 N 0.99235 0.50711 0.26184 1.00000
  N4 N 0.50765 0.49289 0.76184 1.00000
  N5 N 0.66771 0.25386 0.11480 1.00000
  N6 N 0.83229 0.74614 0.61480 1.00000
  N7 N 0.33229 0.75386 0.38520 1.00000
  N8 N 0.16771 0.24614 0.88520 1.00000
  N9 N 0.33456 0.24987 0.38558 1.00000
  N10 N 0.16544 0.75013 0.88558 1.00000
  N11 N 0.66544 0.74987 0.11442 1.00000
  N12 N 0.83456 0.25013 0.61442 1.00000
  Cl1 Cl 0.14067 0.99844 0.49919 1.00000
  Cl2 Cl 0.35933 0.00156 0.99919 1.00000
  Cl3 Cl 0.85933 0.49844 0.00081 1.00000
  Cl4 Cl 0.64067 0.50156 0.50081 1.00000
  Cl5 Cl 0.05356 0.00774 0.73669 1.00000
  Cl6 Cl 0.44644 0.99226 0.23669 1.00000
  Cl7 Cl 0.94644 0.50774 0.76331 1.00000
  Cl8 Cl 0.55356 0.49226 0.26331 1.00000
  Cl9 Cl 0.10362 0.51853 0.47116 1.00000
  Cl10 Cl 0.39638 0.48147 0.97116 1.00000
  Cl11 Cl 0.89638 0.01853 0.02884 1.00000
  Cl12 Cl 0.60362 0.98147 0.52884 1.00000
  Cl13 Cl 0.35374 0.21646 0.62898 1.00000
  Cl14 Cl 0.14626 0.78353 0.12898 1.00000
  Cl15 Cl 0.64626 0.71647 0.87102 1.00000
  Cl16 Cl 0.85374 0.28353 0.37102 1.00000
  Cl17 Cl 0.19778 0.22531 0.13755 1.00000
  Cl18 Cl 0.30222 0.77469 0.63755 1.00000
  Cl19 Cl 0.80222 0.72531 0.36245 1.00000
  Cl20 Cl 0.69778 0.27469 0.86245 1.00000
  O1 O 0.10375 0.50492 0.19890 1.00000
  O2 O 0.39625 0.49508 0.69890 1.00000
  O3 O 0.89625 0.00492 0.30110 1.00000
  O4 O 0.60375 0.99508 0.80110 1.00000

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