Ta8Re2W

Alexandria ALEX

Alex-ID: agm014548658 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ta8Re2W

Alex-ID

agm014548658

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

190.19

Å³

晶胞参数 a

7.1041

晶胞参数 b

7.1041

晶胞参数 c

7.1108

α 角

61.76

β 角

118.24

γ 角

142.27

组成

元素组成（原子分数）

组成信息

化学式

Ta8Re2W

8.00 · 72.7%

2.00 · 18.2%

1.00 · 9.1%

能量与稳定性

凸包上方能量

0.0067

eV/atom

形成能

-0.2103

eV/atom

校正后总能量

-134.9838

原始总能量

-134.9838

电子结构

间接带隙

0.0000

直接带隙

0.0251

费米能级态密度

7.8050

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C8_906_spg12

分解产物

Ta4Re Ta4ReW

计算时间

2025-02-13 10:09:15

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: agm014548658).

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 agm014548658
data_agm014548658
_cell_length_a     7.10414
_cell_length_b     7.10414
_cell_length_c     7.11081
_cell_angle_alpha  61.75920
_cell_angle_beta   118.24080
_cell_angle_gamma  142.26720
_cell_volume       190.19411
_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
  Ta1 Ta 0.40526 0.59474 0.04591 1.00000
  Ta2 Ta 0.68061 0.31939 0.41857 1.00000
  Ta3 Ta 0.86271 0.13729 0.31110 1.00000
  Ta4 Ta 0.94975 0.05025 0.77361 1.00000
  Ta5 Ta 0.13729 0.86271 0.68890 1.00000
  Ta6 Ta 0.31939 0.68061 0.58143 1.00000
  Ta7 Ta 0.59474 0.40526 0.95409 1.00000
  Ta8 Ta 0.05025 0.94975 0.22639 1.00000
  Re1 Re 0.77417 0.22583 0.86518 1.00000
  Re2 Re 0.22583 0.77417 0.13482 1.00000
  W1 W 0.50000 0.50000 0.50000 1.00000

获取直接链接