CrH20S2(NO7)2

Alexandria ALEX

Alex-ID: agm006286604 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

CrH20S2(NO7)2

Alex-ID

agm006286604

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

731.95

Å³

晶胞参数 a

12.2103

晶胞参数 b

6.5678

晶胞参数 c

9.4088

α 角

75.95

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

CrH20S2(NO7)2

2.00 · 2.6%

40.00 · 51.3%

4.00 · 5.1%

28.00 · 35.9%

能量与稳定性

凸包上方能量

0.0083

eV/atom

形成能

-1.4285

eV/atom

校正后总能量

-447.4071

原始总能量

-421.0631

电子结构

间接带隙

3.1632

直接带隙

3.1666

费米能级态密度

0.0000

总磁矩

8.0000

μB

其他信息

原型 ID

AB2C2D14E20_1_spg14

分解产物

H8S(NO2)2 H2O H18SO12 Cr3H10S2NO14 S8O

计算时间

2024-09-26 15:20:11.096621

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: agm006286604).

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 agm006286604
data_agm006286604
_cell_length_a     12.21034
_cell_length_b     6.56782
_cell_length_c     9.40877
_cell_angle_alpha  75.94547
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       731.95224
_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 0.00000 1.00000
  Cr2 Cr 0.00000 0.50000 0.50000 1.00000
  H1 H 0.35269 0.18776 0.00403 1.00000
  H2 H 0.85269 0.81224 0.49597 1.00000
  H3 H 0.64731 0.81224 0.99597 1.00000
  H4 H 0.14731 0.18776 0.50403 1.00000
  H5 H 0.43532 0.18985 0.87173 1.00000
  H6 H 0.93532 0.81015 0.62827 1.00000
  H7 H 0.56468 0.81015 0.12827 1.00000
  H8 H 0.06468 0.18985 0.37173 1.00000
  H9 H 0.69133 0.53396 0.84909 1.00000
  H10 H 0.19133 0.46604 0.65091 1.00000
  H11 H 0.30867 0.46604 0.15091 1.00000
  H12 H 0.80867 0.53396 0.34909 1.00000
  H13 H 0.59616 0.58075 0.72843 1.00000
  H14 H 0.09616 0.41925 0.77157 1.00000
  H15 H 0.40384 0.41925 0.27157 1.00000
  H16 H 0.90384 0.58075 0.22843 1.00000
  H17 H 0.62671 0.38350 0.26990 1.00000
  H18 H 0.12671 0.61650 0.23010 1.00000
  H19 H 0.37329 0.61650 0.73010 1.00000
  H20 H 0.87329 0.38350 0.76990 1.00000
  H21 H 0.59212 0.16024 0.24442 1.00000
  H22 H 0.09212 0.83976 0.25558 1.00000
  H23 H 0.40788 0.83976 0.75558 1.00000
  H24 H 0.90788 0.16024 0.74442 1.00000
  H25 H 0.90872 0.14896 0.16261 1.00000
  H26 H 0.40872 0.85104 0.33739 1.00000
  H27 H 0.09128 0.85104 0.83739 1.00000
  H28 H 0.59128 0.14896 0.66261 1.00000
  H29 H 0.81576 0.06920 0.05164 1.00000
  H30 H 0.31576 0.93080 0.44836 1.00000
  H31 H 0.18424 0.93080 0.94836 1.00000
  H32 H 0.68424 0.06920 0.55164 1.00000
  H33 H 0.76998 0.20263 0.17350 1.00000
  H34 H 0.26998 0.79737 0.32650 1.00000
  H35 H 0.23002 0.79737 0.82650 1.00000
  H36 H 0.73002 0.20263 0.67350 1.00000
  H37 H 0.84430 0.32660 0.02916 1.00000
  H38 H 0.34430 0.67340 0.47084 1.00000
  H39 H 0.65570 0.32660 0.52916 1.00000
  H40 H 0.15570 0.67340 0.97084 1.00000
  S1 S 0.63006 0.76031 0.41992 1.00000
  S2 S 0.13006 0.23969 0.08008 1.00000
  S3 S 0.36994 0.23969 0.58008 1.00000
  S4 S 0.86994 0.76031 0.91992 1.00000
  N1 N 0.83520 0.18460 0.10679 1.00000
  N2 N 0.33520 0.81540 0.39321 1.00000
  N3 N 0.16480 0.81540 0.89321 1.00000
  N4 N 0.66480 0.18460 0.60679 1.00000
  O1 O 0.42819 0.22750 0.96759 1.00000
  O2 O 0.92819 0.77250 0.53241 1.00000
  O3 O 0.57181 0.77250 0.03241 1.00000
  O4 O 0.07181 0.22750 0.46759 1.00000
  O5 O 0.61369 0.50062 0.83049 1.00000
  O6 O 0.11369 0.49938 0.66951 1.00000
  O7 O 0.38631 0.49938 0.16951 1.00000
  O8 O 0.88631 0.50062 0.33049 1.00000
  O9 O 0.62393 0.29870 0.19667 1.00000
  O10 O 0.12393 0.70130 0.30333 1.00000
  O11 O 0.37607 0.70130 0.80333 1.00000
  O12 O 0.87607 0.29870 0.69667 1.00000
  O13 O 0.67392 0.56440 0.38375 1.00000
  O14 O 0.17392 0.43560 0.11625 1.00000
  O15 O 0.32608 0.43560 0.61625 1.00000
  O16 O 0.82608 0.56440 0.88375 1.00000
  O17 O 0.56021 0.87703 0.29461 1.00000
  O18 O 0.06021 0.12297 0.20539 1.00000
  O19 O 0.43979 0.12297 0.70539 1.00000
  O20 O 0.93979 0.87703 0.79461 1.00000
  O21 O 0.56332 0.70644 0.55470 1.00000
  O22 O 0.06332 0.29356 0.94530 1.00000
  O23 O 0.43668 0.29356 0.44530 1.00000
  O24 O 0.93668 0.70644 0.05470 1.00000
  O25 O 0.72454 0.89735 0.43725 1.00000
  O26 O 0.22454 0.10265 0.06275 1.00000
  O27 O 0.27546 0.10265 0.56275 1.00000
  O28 O 0.77546 0.89735 0.93725 1.00000

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