Cs2CuAsCO7

Alexandria ALEX

Alex-ID: agm010907148 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Cs2CuAsCO7

Alex-ID

agm010907148

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

525.08

Å³

晶胞参数 a

5.0629

晶胞参数 b

8.8021

晶胞参数 c

11.9160

α 角

82.01

β 角

86.94

γ 角

90.32

组成

元素组成（原子分数）

组成信息

化学式

Cs2CuAsCO7

4.00 · 16.7%

2.00 · 8.3%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.7660

eV/atom

校正后总能量

-151.2921

原始总能量

-141.4600

电子结构

间接带隙

0.8709

直接带隙

0.8709

费米能级态密度

-0.3362

总磁矩

0.1839

μB

其他信息

原型 ID

ABCD2E7_113_spg2

分解产物

Cs2CuAsCO7

计算时间

2024-05-09 20:44:00.630078

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: agm010907148).

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

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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 agm010907148
data_agm010907148
_cell_length_a     5.06295
_cell_length_b     8.80206
_cell_length_c     11.91596
_cell_angle_alpha  82.01028
_cell_angle_beta   86.93904
_cell_angle_gamma  90.31844
_cell_volume       525.07700
_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 0.74551 0.22801 0.05774 1.00000
  Cs2 Cs 0.74923 0.19182 0.56587 1.00000
  Cs3 Cs 0.25077 0.80818 0.43413 1.00000
  Cs4 Cs 0.25449 0.77199 0.94226 1.00000
  Cu1 Cu 0.17983 0.47153 0.72166 1.00000
  Cu2 Cu 0.82017 0.52847 0.27834 1.00000
  As1 As 0.28627 0.31339 0.31372 1.00000
  As2 As 0.71373 0.68661 0.68628 1.00000
  C1 C 0.25846 0.24224 0.83636 1.00000
  C2 C 0.74154 0.75776 0.16364 1.00000
  O1 O 0.69851 0.87822 0.10092 1.00000
  O2 O 0.03847 0.27365 0.78244 1.00000
  O3 O 0.42478 0.36150 0.81452 1.00000
  O4 O 0.22454 0.30246 0.17731 1.00000
  O5 O 0.24455 0.15419 0.41158 1.00000
  O6 O 0.89398 0.53444 0.63664 1.00000
  O7 O 0.62682 0.35378 0.33145 1.00000
  O8 O 0.37318 0.64622 0.66855 1.00000
  O9 O 0.10602 0.46556 0.36336 1.00000
  O10 O 0.75545 0.84581 0.58842 1.00000
  O11 O 0.77546 0.69754 0.82269 1.00000
  O12 O 0.57522 0.63850 0.18548 1.00000
  O13 O 0.96153 0.72635 0.21756 1.00000
  O14 O 0.30149 0.12178 0.89908 1.00000

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