CrH12C8S2(NO)2

Alexandria ALEX

Alex-ID: agm005266534 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CrH12C8S2(NO)2

Alex-ID

agm005266534

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

358.37

Å³

晶胞参数 a

5.9126

晶胞参数 b

8.0129

晶胞参数 c

8.0564

α 角

105.04

β 角

99.60

γ 角

96.62

组成

元素组成（原子分数）

组成信息

化学式

CrH12C8S2(NO)2

1.00 · 3.7%

12.00 · 44.4%

8.00 · 29.6%

2.00 · 7.4%

能量与稳定性

凸包上方能量

0.1918

eV/atom

形成能

-0.4428

eV/atom

校正后总能量

-168.3234

原始总能量

-163.5789

电子结构

间接带隙

1.9211

直接带隙

1.9211

费米能级态密度

0.0000

总磁矩

4.0000

μB

其他信息

原型 ID

AB2C2D2E8F12_2_spg2

分解产物

H2O H8SN2 CrHO2 H4C CrS2 C

计算时间

2023-05-11 00:33:53.213367

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: agm005266534).

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 agm005266534
data_agm005266534
_cell_length_a     5.91256
_cell_length_b     8.01290
_cell_length_c     8.05645
_cell_angle_alpha  105.04190
_cell_angle_beta   99.59915
_cell_angle_gamma  96.62156
_cell_volume       358.37314
_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
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  H1 H 0.93281 0.39880 0.73157 1.00000
  H2 H 0.06719 0.60120 0.26843 1.00000
  H3 H 0.95129 0.29771 0.90967 1.00000
  H4 H 0.04871 0.70229 0.09033 1.00000
  H5 H 0.89374 0.16607 0.69067 1.00000
  H6 H 0.10626 0.83393 0.30933 1.00000
  H7 H 0.30916 0.13469 0.82280 1.00000
  H8 H 0.69084 0.86531 0.17720 1.00000
  H9 H 0.57474 0.04551 0.85350 1.00000
  H10 H 0.42526 0.95449 0.14650 1.00000
  H11 H 0.54372 0.23904 0.00615 1.00000
  H12 H 0.45628 0.76096 0.99385 1.00000
  C1 C 0.86206 0.28963 0.77585 1.00000
  C2 C 0.13794 0.71037 0.22415 1.00000
  C3 C 0.60589 0.27535 0.76516 1.00000
  C4 C 0.39411 0.72465 0.23484 1.00000
  C5 C 0.49857 0.16580 0.86549 1.00000
  C6 C 0.50143 0.83420 0.13451 1.00000
  C7 C 0.88659 0.29989 0.32959 1.00000
  C8 C 0.11341 0.70011 0.67041 1.00000
  S1 S 0.10734 0.22569 0.25957 1.00000
  S2 S 0.89266 0.77431 0.74043 1.00000
  N1 N 0.72475 0.35523 0.37982 1.00000
  N2 N 0.27525 0.64477 0.62018 1.00000
  O1 O 0.47961 0.34923 0.67715 1.00000
  O2 O 0.52039 0.65077 0.32285 1.00000

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