Zr(CO3)2

Alexandria ALEX

Alex-ID: agm080951380 · 空间群: Pa-3 (#205)

Alexandria Database API

基础信息

化学式

Zr(CO3)2

Alex-ID

agm080951380

元素数

位点数

空间群

Pa-3 (#205)

晶系

cubic

体积

528.24

Å³

晶胞参数 a

8.0837

晶胞参数 b

8.0837

晶胞参数 c

8.0837

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

Zr(CO3)2

4.00 · 11.1%

8.00 · 22.2%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.4568

eV/atom

校正后总能量

-315.4266

原始总能量

-298.5717

电子结构

间接带隙

3.3749

直接带隙

3.3749

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C6_239_spg148

分解产物

Zr(CO3)2

计算时间

2025-02-22 22:55:40

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: agm080951380).

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 agm080951380
data_agm080951380
_cell_length_a     8.08369
_cell_length_b     8.08369
_cell_length_c     8.08369
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       528.23684
_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
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  Zr2 Zr 0.00000 0.50000 0.00000 1.00000
  Zr3 Zr 0.50000 0.00000 0.00000 1.00000
  Zr4 Zr 0.00000 0.00000 0.50000 1.00000
  C1 C 0.82613 0.82613 0.82613 1.00000
  C2 C 0.67387 0.17387 0.32613 1.00000
  C3 C 0.17387 0.32613 0.67387 1.00000
  C4 C 0.32613 0.67387 0.17387 1.00000
  C5 C 0.17387 0.17387 0.17387 1.00000
  C6 C 0.32613 0.82613 0.67387 1.00000
  C7 C 0.82613 0.67387 0.32613 1.00000
  C8 C 0.67387 0.32613 0.82613 1.00000
  O1 O 0.29867 0.14208 0.08028 1.00000
  O2 O 0.20133 0.85792 0.58028 1.00000
  O3 O 0.70133 0.64208 0.41972 1.00000
  O4 O 0.79867 0.35792 0.91972 1.00000
  O5 O 0.08028 0.29867 0.14208 1.00000
  O6 O 0.58028 0.20133 0.85792 1.00000
  O7 O 0.41972 0.70133 0.64208 1.00000
  O8 O 0.91972 0.79867 0.35792 1.00000
  O9 O 0.14208 0.08028 0.29867 1.00000
  O10 O 0.85792 0.58028 0.20133 1.00000
  O11 O 0.64208 0.41972 0.70133 1.00000
  O12 O 0.35792 0.91972 0.79867 1.00000
  O13 O 0.70133 0.85792 0.91972 1.00000
  O14 O 0.79867 0.14208 0.41972 1.00000
  O15 O 0.29867 0.35792 0.58028 1.00000
  O16 O 0.20133 0.64208 0.08028 1.00000
  O17 O 0.91972 0.70133 0.85792 1.00000
  O18 O 0.41972 0.79867 0.14208 1.00000
  O19 O 0.58028 0.29867 0.35792 1.00000
  O20 O 0.08028 0.20133 0.64208 1.00000
  O21 O 0.85792 0.91972 0.70133 1.00000
  O22 O 0.14208 0.41972 0.79867 1.00000
  O23 O 0.35792 0.58028 0.29867 1.00000
  O24 O 0.64208 0.08028 0.20133 1.00000

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