Ta(ReMo3)2

Alexandria ALEX

Alex-ID: agm005691003 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ta(ReMo3)2

Alex-ID

agm005691003

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

145.02

Å³

晶胞参数 a

3.1089

晶胞参数 b

6.9925

晶胞参数 c

7.5939

α 角

62.59

β 角

86.20

γ 角

81.72

组成

元素组成（原子分数）

组成信息

化学式

Ta(ReMo3)2

1.00 · 11.1%

2.00 · 22.2%

6.00 · 66.7%

能量与稳定性

凸包上方能量

0.2081

eV/atom

形成能

0.1096

eV/atom

校正后总能量

-100.7492

原始总能量

-100.7492

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

6.6190

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C6_733_spg12

分解产物

ReMo3 TaMo7 Ta5Re24

计算时间

2023-07-08 18:35:31.618145

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: agm005691003).

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 agm005691003
data_agm005691003
_cell_length_a     3.10888
_cell_length_b     6.99255
_cell_length_c     7.59391
_cell_angle_alpha  62.58675
_cell_angle_beta   86.19906
_cell_angle_gamma  81.72165
_cell_volume       145.01957
_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 0.00000 0.00000 0.00000 1.00000
  Re1 Re 0.50000 0.83371 0.33258 1.00000
  Re2 Re 0.50000 0.16629 0.66742 1.00000
  Mo1 Mo 0.16441 0.83598 0.66788 1.00000
  Mo2 Mo 0.83559 0.16402 0.33212 1.00000
  Mo3 Mo 0.32770 0.34077 0.00000 1.00000
  Mo4 Mo 0.16441 0.50386 0.33212 1.00000
  Mo5 Mo 0.83559 0.49614 0.66788 1.00000
  Mo6 Mo 0.67230 0.65923 1.00000 1.00000

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