Y(CO2)4

Alexandria ALEX

Alex-ID: agm005288251 · 空间群: P4/nbm (#125)

Alexandria Database API

基础信息

化学式

Y(CO2)4

Alex-ID

agm005288251

元素数

位点数

空间群

P4/nbm (#125)

晶系

tetragonal

体积

394.77

Å³

晶胞参数 a

8.5999

晶胞参数 b

8.5999

晶胞参数 c

5.3377

α 角

90.00

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

Y(CO2)4

2.00 · 7.7%

8.00 · 30.8%

16.00 · 61.5%

能量与稳定性

凸包上方能量

0.2135

eV/atom

形成能

-1.9060

eV/atom

校正后总能量

-215.6049

原始总能量

-204.3683

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

6.6465

总磁矩

1.1039

μB

其他信息

原型 ID

AB4C8_101_spg85

分解产物

CO2 Y2CO5 C

计算时间

2023-05-10 12:28:06.105751

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: agm005288251).

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 agm005288251
data_agm005288251
_cell_length_a     8.59990
_cell_length_b     8.59990
_cell_length_c     5.33772
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       394.76862
_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
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  C1 C 0.23732 0.76240 0.65286 1.00000
  C2 C 0.76268 0.23760 0.65286 1.00000
  C3 C 0.26240 0.26268 0.65286 1.00000
  C4 C 0.73760 0.73732 0.65286 1.00000
  C5 C 0.26268 0.73760 0.34714 1.00000
  C6 C 0.73732 0.26240 0.34714 1.00000
  C7 C 0.23760 0.23732 0.34714 1.00000
  C8 C 0.76240 0.76268 0.34714 1.00000
  O1 O 0.31596 0.67671 0.79197 1.00000
  O2 O 0.68404 0.32329 0.79197 1.00000
  O3 O 0.17671 0.18404 0.79197 1.00000
  O4 O 0.82329 0.81596 0.79197 1.00000
  O5 O 0.18404 0.82329 0.20803 1.00000
  O6 O 0.81596 0.17671 0.20803 1.00000
  O7 O 0.32329 0.31596 0.20803 1.00000
  O8 O 0.67671 0.68404 0.20803 1.00000
  O9 O 0.14080 0.86572 0.70524 1.00000
  O10 O 0.85920 0.13428 0.70524 1.00000
  O11 O 0.36572 0.35920 0.70524 1.00000
  O12 O 0.63428 0.64080 0.70524 1.00000
  O13 O 0.35920 0.63428 0.29476 1.00000
  O14 O 0.64080 0.36572 0.29476 1.00000
  O15 O 0.13428 0.14080 0.29476 1.00000
  O16 O 0.86572 0.85920 0.29476 1.00000

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