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Ac4CdTc

Alexandria ALEX

Alex-ID: agm005804895 · 空间群: C2/c (#15)

基础信息

化学式
Ac4CdTc
Alex-ID
agm005804895
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
428.36
ų
晶胞参数 a
6.7414
Å
晶胞参数 b
8.4905
Å
晶胞参数 c
8.4906
Å
α 角
111.19
°
β 角
100.62
°
γ 角
100.62
°

组成

元素组成(原子分数)
组成信息
化学式
Ac4CdTc
Ac
8.00 · 66.7%
Cd
2.00 · 16.7%
Tc
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0364
eV/atom
形成能
-0.0606
eV/atom
校正后总能量
-56.1736
eV
原始总能量
-56.1736
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0130
eV
费米能级态密度
11.4069
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1160_spg15

分解产物

Ac AcCd Tc

计算时间

2023-07-31 12:28:37.417542

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: agm005804895).

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 agm005804895
data_agm005804895
_cell_length_a     6.74144
_cell_length_b     8.49049
_cell_length_c     8.49056
_cell_angle_alpha  111.19022
_cell_angle_beta   100.61634
_cell_angle_gamma  100.61599
_cell_volume       428.36296
_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 0.88109 0.63932 0.79716 1.00000
  Ac2 Ac 0.05158 0.94049 0.27477 1.00000
  Ac3 Ac 0.61891 0.20285 0.36068 1.00000
  Ac4 Ac 0.44842 0.72523 0.05951 1.00000
  Ac5 Ac 0.55158 0.27477 0.94049 1.00000
  Ac6 Ac 0.38109 0.79715 0.63932 1.00000
  Ac7 Ac 0.94842 0.05951 0.72523 1.00000
  Ac8 Ac 0.11891 0.36068 0.20284 1.00000
  Cd1 Cd 0.75000 0.62208 0.37792 1.00000
  Cd2 Cd 0.25000 0.37792 0.62208 1.00000
  Tc1 Tc 0.25000 0.00123 0.99878 1.00000
  Tc2 Tc 0.75000 0.99877 0.00122 1.00000
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