CsCuH3(CO2)3

Alexandria ALEX

Alex-ID: agm006325148 · 空间群: P6_322 (#182)

Alexandria Database API

基础信息

化学式

CsCuH3(CO2)3

Alex-ID

agm006325148

元素数

位点数

空间群

P6_322 (#182)

晶系

hexagonal

体积

407.23

Å³

晶胞参数 a

7.5994

晶胞参数 b

7.5994

晶胞参数 c

8.1425

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

CsCuH3(CO2)3

2.00 · 7.1%

6.00 · 21.4%

12.00 · 42.9%

能量与稳定性

凸包上方能量

0.1935

eV/atom

形成能

-1.3001

eV/atom

校正后总能量

-180.7147

原始总能量

-172.2872

电子结构

间接带隙

0.0548

直接带隙

0.0548

费米能级态密度

5.5889

总磁矩

2.0162

μB

其他信息

原型 ID

ABC3D3E6_21_spg182

分解产物

CsHCO3 H2O C Cu CO2

计算时间

2024-01-28 23:01:12.160552

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: agm006325148).

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 agm006325148
data_agm006325148
_cell_length_a     7.59937
_cell_length_b     7.59937
_cell_length_c     8.14249
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       407.23371
_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
  Cs1 Cs 0.00000 0.00000 0.25000 1.00000
  Cs2 Cs 0.00000 0.00000 0.75000 1.00000
  Cu1 Cu 0.66667 0.33333 0.25000 1.00000
  Cu2 Cu 0.33333 0.66667 0.75000 1.00000
  H1 H 0.59275 0.59275 0.50000 1.00000
  H2 H 0.40725 0.00000 0.50000 1.00000
  H3 H 0.00000 0.40725 0.50000 1.00000
  H4 H 0.40725 0.40725 0.00000 1.00000
  H5 H 0.59275 0.00000 0.00000 1.00000
  H6 H 0.00000 0.59275 0.00000 1.00000
  C1 C 0.44738 0.44738 0.50000 1.00000
  C2 C 0.55262 0.00000 0.50000 1.00000
  C3 C 0.00000 0.55262 0.50000 1.00000
  C4 C 0.55262 0.55262 0.00000 1.00000
  C5 C 0.44738 0.00000 0.00000 1.00000
  C6 C 0.00000 0.44738 0.00000 1.00000
  O1 O 0.42518 0.31005 0.39906 1.00000
  O2 O 0.68995 0.11514 0.39906 1.00000
  O3 O 0.88486 0.57482 0.39906 1.00000
  O4 O 0.31005 0.42518 0.60094 1.00000
  O5 O 0.11514 0.68995 0.60094 1.00000
  O6 O 0.57482 0.88486 0.60094 1.00000
  O7 O 0.57482 0.68995 0.89906 1.00000
  O8 O 0.31005 0.88486 0.89906 1.00000
  O9 O 0.11514 0.42518 0.89906 1.00000
  O10 O 0.68995 0.57482 0.10094 1.00000
  O11 O 0.88486 0.31005 0.10094 1.00000
  O12 O 0.42518 0.11514 0.10094 1.00000

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