Ac3TcO7

Alexandria ALEX

Alex-ID: agm005969445 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

Ac3TcO7

Alex-ID

agm005969445

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

353.74

Å³

晶胞参数 a

6.9689

晶胞参数 b

6.9689

晶胞参数 c

7.9073

α 角

90.00

β 角

90.00

γ 角

112.91

组成

元素组成（原子分数）

组成信息

化学式

Ac3TcO7

6.00 · 27.3%

2.00 · 9.1%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0221

eV/atom

形成能

-3.2275

eV/atom

校正后总能量

-185.8034

原始总能量

-175.9713

电子结构

间接带隙

0.0000

直接带隙

0.0198

费米能级态密度

9.3996

总磁矩

4.0035

μB

其他信息

原型 ID

AB3C7_214_spg63

分解产物

Ac2TcO6 Ac5(TcO6)2 Ac2O3

计算时间

2023-08-12 07:18:03.508477

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: agm005969445).

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 agm005969445
data_agm005969445
_cell_length_a     6.96887
_cell_length_b     6.96887
_cell_length_c     7.90730
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.90613
_cell_volume       353.73684
_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 0.09957 0.53624 0.75000 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  Ac3 Ac 0.00000 0.00000 0.50000 1.00000
  Ac4 Ac 0.46376 0.90043 0.25000 1.00000
  Ac5 Ac 0.53624 0.09957 0.75000 1.00000
  Ac6 Ac 0.90043 0.46376 0.25000 1.00000
  Tc1 Tc 0.50000 0.50000 0.00000 1.00000
  Tc2 Tc 0.50000 0.50000 0.50000 1.00000
  O1 O 0.09718 0.83722 0.25000 1.00000
  O2 O 0.16278 0.90282 0.75000 1.00000
  O3 O 0.19989 0.44292 0.46139 1.00000
  O4 O 0.19989 0.44292 0.03861 1.00000
  O5 O 0.55708 0.80011 0.96139 1.00000
  O6 O 0.55708 0.80011 0.53861 1.00000
  O7 O 0.43038 0.43038 0.75000 1.00000
  O8 O 0.56962 0.56962 0.25000 1.00000
  O9 O 0.44292 0.19989 0.03861 1.00000
  O10 O 0.44292 0.19989 0.46139 1.00000
  O11 O 0.80011 0.55708 0.96139 1.00000
  O12 O 0.80011 0.55708 0.53861 1.00000
  O13 O 0.83722 0.09718 0.25000 1.00000
  O14 O 0.90282 0.16278 0.75000 1.00000

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