Ta2H4Ru

Alexandria ALEX

Alex-ID: agm006429909 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Ta2H4Ru

Alex-ID

agm006429909

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

129.34

Å³

晶胞参数 a

4.2045

晶胞参数 b

5.3666

晶胞参数 c

6.2402

α 角

66.72

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ta2H4Ru

4.00 · 28.6%

8.00 · 57.1%

2.00 · 14.3%

能量与稳定性

凸包上方能量

0.1590

eV/atom

形成能

-0.0484

eV/atom

校正后总能量

-92.5583

原始总能量

-92.5583

电子结构

间接带隙

0.0000

直接带隙

0.0725

费米能级态密度

4.2646

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4_206_spg11

分解产物

Ta3Ru5 Ta2H2Ru TaH5

计算时间

2024-02-27 20:07:12.876434

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: agm006429909).

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 agm006429909
data_agm006429909
_cell_length_a     4.20453
_cell_length_b     5.36659
_cell_length_c     6.24016
_cell_angle_alpha  66.72148
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       129.34079
_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 0.75000 0.81459 0.90214 1.00000
  Ta2 Ta 0.25000 0.18541 0.09786 1.00000
  Ta3 Ta 0.25000 0.20606 0.57952 1.00000
  Ta4 Ta 0.75000 0.79394 0.42048 1.00000
  H1 H 0.48381 0.60947 0.73232 1.00000
  H2 H 0.75000 0.15688 0.13742 1.00000
  H3 H 0.25000 0.84312 0.86258 1.00000
  H4 H 0.01619 0.60947 0.73232 1.00000
  H5 H 0.25000 0.94888 0.42553 1.00000
  H6 H 0.98381 0.39053 0.26768 1.00000
  H7 H 0.51619 0.39053 0.26768 1.00000
  H8 H 0.75000 0.05112 0.57447 1.00000
  Ru1 Ru 0.75000 0.33965 0.80656 1.00000
  Ru2 Ru 0.25000 0.66035 0.19344 1.00000

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