Ta3NbRu

Alexandria ALEX

Alex-ID: agm005757726 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ta3NbRu

Alex-ID

agm005757726

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

172.98

Å³

晶胞参数 a

4.5889

晶胞参数 b

5.4135

晶胞参数 c

7.9634

α 角

103.67

β 角

90.00

γ 角

115.08

组成

元素组成（原子分数）

组成信息

化学式

Ta3NbRu

6.00 · 60.0%

2.00 · 20.0%

能量与稳定性

凸包上方能量

0.0483

eV/atom

形成能

-0.1998

eV/atom

校正后总能量

-111.8055

原始总能量

-111.8055

电子结构

间接带隙

0.0000

直接带隙

0.0292

费米能级态密度

5.9857

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3_6983_spg12

分解产物

Ta4NbRu Ta2NbRu

计算时间

2023-07-04 20:35:07.310593

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: agm005757726).

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 agm005757726
data_agm005757726
_cell_length_a     4.58888
_cell_length_b     5.41354
_cell_length_c     7.96338
_cell_angle_alpha  103.66754
_cell_angle_beta   90.00000
_cell_angle_gamma  115.07687
_cell_volume       172.97543
_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 0.05589 0.11178 0.34519 1.00000
  Ta2 Ta 0.94411 0.88822 0.65481 1.00000
  Ta3 Ta 0.44144 0.88288 0.14220 1.00000
  Ta4 Ta 0.55856 0.11712 0.85780 1.00000
  Ta5 Ta 0.24885 0.49771 0.75569 1.00000
  Ta6 Ta 0.75115 0.50229 0.24431 1.00000
  Nb1 Nb 0.64617 0.29235 0.54731 1.00000
  Nb2 Nb 0.35383 0.70765 0.45269 1.00000
  Ru1 Ru 0.84468 0.68936 0.94654 1.00000
  Ru2 Ru 0.15532 0.31064 0.05346 1.00000

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