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AcTcBr

Alexandria ALEX

Alex-ID: agm005698914 · 空间群: R-3m (#166)

基础信息

化学式
AcTcBr
Alex-ID
agm005698914
元素数
3
位点数
6
空间群
R-3m (#166)
晶系
trigonal
体积
197.24
ų
晶胞参数 a
4.2580
Å
晶胞参数 b
4.2580
Å
晶胞参数 c
12.7999
Å
α 角
80.43
°
β 角
80.43
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
AcTcBr
Ac
2.00 · 33.3%
Tc
2.00 · 33.3%
Br
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0229
eV/atom
形成能
-0.8969
eV/atom
校正后总能量
-37.6762
eV
原始总能量
-37.6762
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0589
eV
费米能级态密度
2.0081
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_317_spg166

分解产物

Ac Tc AcBr3

计算时间

2023-06-17 01:23:23.036032

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: agm005698914).

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 agm005698914
data_agm005698914
_cell_length_a     4.25800
_cell_length_b     4.25800
_cell_length_c     12.79992
_cell_angle_alpha  80.42759
_cell_angle_beta   80.42754
_cell_angle_gamma  60.00053
_cell_volume       197.23923
_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 0.43801 0.43801 0.68596 1.00000
  Ac2 Ac 0.56199 0.56199 0.31404 1.00000
  Tc1 Tc 0.16140 0.16140 0.51580 1.00000
  Tc2 Tc 0.83860 0.83860 0.48420 1.00000
  Br1 Br 0.71671 0.71671 0.84987 1.00000
  Br2 Br 0.28329 0.28329 0.15013 1.00000
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