AcAu(CO3)2

Alexandria ALEX

Alex-ID: agm017295014 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

AcAu(CO3)2

Alex-ID

agm017295014

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

294.71

Å³

晶胞参数 a

6.5576

晶胞参数 b

6.8208

晶胞参数 c

7.4378

α 角

95.21

β 角

102.73

γ 角

112.25

组成

元素组成（原子分数）

组成信息

化学式

AcAu(CO3)2

2.00 · 10.0%

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.1907

eV/atom

校正后总能量

-154.9793

原始总能量

-146.5518

电子结构

间接带隙

3.3844

直接带隙

3.3863

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D6_120_spg15

分解产物

AcAu(CO3)2

计算时间

2025-02-27 03:35:05

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: agm017295014).

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 agm017295014
data_agm017295014
_cell_length_a     6.55761
_cell_length_b     6.82082
_cell_length_c     7.43776
_cell_angle_alpha  95.20808
_cell_angle_beta   102.72529
_cell_angle_gamma  112.24788
_cell_volume       294.70621
_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
  Ac1 Ac 0.22422 0.53814 0.30384 1.00000
  Ac2 Ac 0.77578 0.46186 0.69616 1.00000
  Au1 Au 0.22385 0.12040 0.91449 1.00000
  Au2 Au 0.77615 0.87960 0.08551 1.00000
  C1 C 0.68693 0.38571 0.17450 1.00000
  C2 C 0.78678 0.91693 0.61270 1.00000
  C3 C 0.31307 0.61429 0.82550 1.00000
  C4 C 0.21322 0.08307 0.38730 1.00000
  O1 O 0.22417 0.90264 0.36389 1.00000
  O2 O 0.21745 0.61968 0.95871 1.00000
  O3 O 0.77583 0.09736 0.63611 1.00000
  O4 O 0.78255 0.38032 0.04129 1.00000
  O5 O 0.03165 0.11388 0.29374 1.00000
  O6 O 0.53378 0.65978 0.85795 1.00000
  O7 O 0.96835 0.88612 0.70626 1.00000
  O8 O 0.46622 0.34022 0.14205 1.00000
  O9 O 0.36989 0.25764 0.49759 1.00000
  O10 O 0.19019 0.55924 0.65325 1.00000
  O11 O 0.63011 0.74236 0.50241 1.00000
  O12 O 0.80981 0.44076 0.34675 1.00000

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