导航

HEAS Data Platform · 材料科学计算数据库

Ac2CoTcO6

Alexandria ALEX

Alex-ID: agm004936062 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Ac2CoTcO6
Alex-ID
agm004936062
元素数
4
位点数
20
空间群
R-3m (#166)
晶系
trigonal
体积
265.71
ų
晶胞参数 a
5.7337
Å
晶胞参数 b
5.7337
Å
晶胞参数 c
9.9023
Å
α 角
73.17
°
β 角
73.17
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ac2CoTcO6
Ac
4.00 · 20.0%
Co
2.00 · 10.0%
Tc
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0957
eV/atom
形成能
-2.6688
eV/atom
校正后总能量
-164.2886
eV
原始总能量
-152.1131
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0123
eV
费米能级态密度
10.1639
总磁矩
10.0034
μB

其他信息

原型 ID

ABC2D6_394_spg166

分解产物

Ac5(TcO6)2 Ac4Tc6O19 CoO Co

计算时间

2022-07-29 14:55:07.061101

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: agm004936062).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm004936062
data_agm004936062
_cell_length_a     5.73371
_cell_length_b     5.73371
_cell_length_c     9.90227
_cell_angle_alpha  73.17108
_cell_angle_beta   73.17108
_cell_angle_gamma  60.00000
_cell_volume       265.70650
_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 0.87141 0.87141 0.38578 1.00000
  Ac2 Ac 0.12859 0.12859 0.61422 1.00000
  Ac3 Ac 0.71717 0.71717 0.84850 1.00000
  Ac4 Ac 0.28283 0.28283 0.15150 1.00000
  Co1 Co 0.58886 0.58886 0.23343 1.00000
  Co2 Co 0.41114 0.41114 0.76657 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.50000 0.50000 0.50000 1.00000
  O1 O 0.88419 0.36789 0.38003 1.00000
  O2 O 0.36789 0.88419 0.38003 1.00000
  O3 O 0.36789 0.36789 0.38003 1.00000
  O4 O 0.11581 0.63211 0.61997 1.00000
  O5 O 0.63211 0.11581 0.61997 1.00000
  O6 O 0.63211 0.63211 0.61997 1.00000
  O7 O 0.72088 0.20313 0.87285 1.00000
  O8 O 0.20313 0.72088 0.87285 1.00000
  O9 O 0.20313 0.20313 0.87285 1.00000
  O10 O 0.27912 0.79687 0.12715 1.00000
  O11 O 0.79687 0.27912 0.12715 1.00000
  O12 O 0.79687 0.79687 0.12715 1.00000
获取直接链接