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Ac2CdTcO8

Alexandria ALEX

Alex-ID: agm004891002 · 空间群: P-1 (#2)

基础信息

化学式
Ac2CdTcO8
Alex-ID
agm004891002
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
178.53
ų
晶胞参数 a
4.3877
Å
晶胞参数 b
5.5341
Å
晶胞参数 c
7.4131
Å
α 角
84.97
°
β 角
91.68
°
γ 角
95.22
°

组成

元素组成(原子分数)
组成信息
化学式
Ac2CdTcO8
Ac
2.00 · 16.7%
Cd
1.00 · 8.3%
Tc
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1602
eV/atom
形成能
-2.4337
eV/atom
校正后总能量
-88.3763
eV
原始总能量
-82.7580
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0086
eV
费米能级态密度
6.7703
总磁矩
0.8357
μB

其他信息

原型 ID

ABC2D8_934_spg12

分解产物

Ac(TcO4)3 AcO2 CdO Ac2TcO6

计算时间

2023-01-07 15:20:55.605756

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: agm004891002).

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 agm004891002
data_agm004891002
_cell_length_a     4.38775
_cell_length_b     5.53408
_cell_length_c     7.41313
_cell_angle_alpha  84.97269
_cell_angle_beta   91.67645
_cell_angle_gamma  95.21672
_cell_volume       178.53044
_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 0.31319 0.50674 0.74792 1.00000
  Ac2 Ac 0.68681 0.49326 0.25208 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  O1 O 0.21178 0.76542 0.13613 1.00000
  O2 O 0.71359 0.74198 0.94412 1.00000
  O3 O 0.77680 0.03457 0.22247 1.00000
  O4 O 0.78822 0.23458 0.86387 1.00000
  O5 O 0.28641 0.25802 0.05588 1.00000
  O6 O 0.22320 0.96543 0.77753 1.00000
  O7 O 0.77273 0.65478 0.55737 1.00000
  O8 O 0.22727 0.34522 0.44263 1.00000
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