Ac8Ge(TeP)3

Alexandria ALEX

Alex-ID: agm004681069 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

Ac8Ge(TeP)3

Alex-ID

agm004681069

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

543.55

Å³

晶胞参数 a

9.0543

晶胞参数 b

9.0544

晶胞参数 c

9.2704

α 角

119.23

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Ac8Ge(TeP)3

8.00 · 53.3%

1.00 · 6.7%

3.00 · 20.0%

能量与稳定性

凸包上方能量

0.0369

eV/atom

形成能

-1.3276

eV/atom

校正后总能量

-83.0536

原始总能量

-83.0536

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

10.2228

总磁矩

0.3014

μB

其他信息

原型 ID

AB3C3D8_3_spg12

分解产物

Ac2TeP Ac4Ge3 Ac

计算时间

2023-02-12 17:22:40.593996

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: agm004681069).

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 agm004681069
data_agm004681069
_cell_length_a     9.05434
_cell_length_b     9.05437
_cell_length_c     9.27037
_cell_angle_alpha  119.23307
_cell_angle_beta   89.99996
_cell_angle_gamma  119.99999
_cell_volume       543.54503
_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 0.26079 0.52158 0.28237 1.00000
  Ac2 Ac 0.73921 0.47842 0.71763 1.00000
  Ac3 Ac 0.75582 0.51165 0.27771 1.00000
  Ac4 Ac 0.24418 0.48835 0.72229 1.00000
  Ac5 Ac 0.75583 0.02189 0.27771 1.00000
  Ac6 Ac 0.24417 0.97811 0.72229 1.00000
  Ac7 Ac 0.26606 0.02189 0.27771 1.00000
  Ac8 Ac 0.73394 0.97811 0.72229 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.00000 0.50000 0.00000 1.00000
  Te3 Te 0.50000 0.50000 0.00000 1.00000
  P1 P 0.50000 0.00000 0.50000 1.00000
  P2 P 0.50000 0.50000 0.50000 1.00000
  P3 P 0.00000 0.50000 0.50000 1.00000

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