SrCrCdAs2H3O10

Alexandria ALEX

Alex-ID: agm006337074 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

SrCrCdAs2H3O10

Alex-ID

agm006337074

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

212.56

Å³

晶胞参数 a

5.5907

晶胞参数 b

5.8609

晶胞参数 c

7.5739

α 角

68.75

β 角

69.98

γ 角

72.16

组成

元素组成（原子分数）

组成信息

化学式

SrCrCdAs2H3O10

1.00 · 5.6%

2.00 · 11.1%

3.00 · 16.7%

10.00 · 55.6%

能量与稳定性

凸包上方能量

0.0085

eV/atom

形成能

-1.9635

eV/atom

校正后总能量

-116.1795

原始总能量

-107.1436

电子结构

间接带隙

2.7600

直接带隙

2.8727

费米能级态密度

0.0000

总磁矩

2.9406

μB

其他信息

原型 ID

ABCD2E3F10_3_spg1

分解产物

Sr(AsO3)2 Sr2CdAs2(H2O5)2 Cd2AsHO5 CrHO2 H2O

计算时间

2024-12-05 06:22:53

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: agm006337074).

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 agm006337074
data_agm006337074
_cell_length_a     5.59075
_cell_length_b     5.86092
_cell_length_c     7.57393
_cell_angle_alpha  68.75077
_cell_angle_beta   69.97573
_cell_angle_gamma  72.16428
_cell_volume       212.56327
_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
  Sr1 Sr 0.00448 0.99918 0.99848 1.00000
  Cr1 Cr 0.00178 0.49356 0.49922 1.00000
  Cd1 Cd 0.49105 0.99873 0.49160 1.00000
  As1 As 0.40264 0.41694 0.80007 1.00000
  As2 As 0.59847 0.57968 0.19830 1.00000
  H1 H 0.81919 0.77683 0.74502 1.00000
  H2 H 0.15741 0.22391 0.27068 1.00000
  H3 H 0.97563 0.95847 0.52764 1.00000
  O1 O 0.30509 0.73315 0.76822 1.00000
  O2 O 0.74093 0.33023 0.73719 1.00000
  O3 O 0.69610 0.26505 0.22630 1.00000
  O4 O 0.26066 0.67013 0.26586 1.00000
  O5 O 0.27870 0.32529 0.65495 1.00000
  O6 O 0.72689 0.67022 0.34161 1.00000
  O7 O 0.27983 0.24569 0.02974 1.00000
  O8 O 0.71868 0.75596 0.96873 1.00000
  O9 O 0.87550 0.81251 0.59507 1.00000
  O10 O 0.10697 0.18447 0.41730 1.00000

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