Y5(TiH4)3

Alexandria ALEX

Alex-ID: agm001817705 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式

Y5(TiH4)3

Alex-ID

agm001817705

元素数

位点数

空间群

Ia-3d (#230)

晶系

cubic

体积

942.56

Å³

晶胞参数 a

10.6982

晶胞参数 b

10.6982

晶胞参数 c

10.6982

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Y5(TiH4)3

12.00 · 15.0%

20.00 · 25.0%

48.00 · 60.0%

能量与稳定性

凸包上方能量

0.3048

eV/atom

形成能

-0.3818

eV/atom

校正后总能量

-410.0497

原始总能量

-410.0497

电子结构

间接带隙

0.0390

直接带隙

0.1112

费米能级态密度

48.6488

总磁矩

-0.0004

μB

其他信息

原型 ID

A3B5C12_1_spg230

分解产物

TiH2 Ti YH2

计算时间

2021-07-23 19:53:59.931945

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: agm001817705).

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 agm001817705
data_agm001817705
_cell_length_a     10.69819
_cell_length_b     10.69819
_cell_length_c     10.69819
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       942.55986
_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
  Ti1 Ti 0.75000 0.37500 0.12500 1.00000
  Ti2 Ti 0.87500 0.75000 0.12500 1.00000
  Ti3 Ti 0.37500 0.75000 0.62500 1.00000
  Ti4 Ti 0.25000 0.12500 0.37500 1.00000
  Ti5 Ti 0.87500 0.12500 0.25000 1.00000
  Ti6 Ti 0.37500 0.62500 0.25000 1.00000
  Ti7 Ti 0.62500 0.37500 0.75000 1.00000
  Ti8 Ti 0.12500 0.87500 0.75000 1.00000
  Ti9 Ti 0.75000 0.87500 0.62500 1.00000
  Ti10 Ti 0.62500 0.25000 0.37500 1.00000
  Ti11 Ti 0.12500 0.25000 0.87500 1.00000
  Ti12 Ti 0.25000 0.62500 0.87500 1.00000
  Y1 Y 0.12500 0.37500 0.25000 1.00000
  Y2 Y 0.00000 0.50000 0.00000 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
  Y4 Y 0.37500 0.25000 0.12500 1.00000
  Y5 Y 0.50000 0.00000 0.50000 1.00000
  Y6 Y 0.50000 0.50000 0.00000 1.00000
  Y7 Y 0.12500 0.75000 0.37500 1.00000
  Y8 Y 0.75000 0.12500 0.87500 1.00000
  Y9 Y 0.75000 0.62500 0.37500 1.00000
  Y10 Y 0.37500 0.12500 0.75000 1.00000
  Y11 Y 0.62500 0.87500 0.25000 1.00000
  Y12 Y 0.50000 0.50000 0.50000 1.00000
  Y13 Y 0.50000 0.00000 0.00000 1.00000
  Y14 Y 0.00000 0.00000 0.50000 1.00000
  Y15 Y 0.25000 0.37500 0.62500 1.00000
  Y16 Y 0.25000 0.87500 0.12500 1.00000
  Y17 Y 0.00000 0.50000 0.50000 1.00000
  Y18 Y 0.87500 0.25000 0.62500 1.00000
  Y19 Y 0.62500 0.75000 0.87500 1.00000
  Y20 Y 0.87500 0.62500 0.75000 1.00000
  H1 H 0.72849 0.17344 0.07629 1.00000
  H2 H 0.34779 0.57629 0.40285 1.00000
  H3 H 0.92371 0.32656 0.27151 1.00000
  H4 H 0.57629 0.22849 0.17344 1.00000
  H5 H 0.55506 0.72849 0.65221 1.00000
  H6 H 0.92371 0.59715 0.15221 1.00000
  H7 H 0.34779 0.77151 0.44494 1.00000
  H8 H 0.09715 0.94494 0.17344 1.00000
  H9 H 0.59715 0.92371 0.65221 1.00000
  H10 H 0.72849 0.55506 0.15221 1.00000
  H11 H 0.77151 0.42371 0.32656 1.00000
  H12 H 0.84779 0.90285 0.07629 1.00000
  H13 H 0.17344 0.72849 0.57629 1.00000
  H14 H 0.32656 0.40285 0.05506 1.00000
  H15 H 0.05506 0.90285 0.32656 1.00000
  H16 H 0.44494 0.17344 0.59715 1.00000
  H17 H 0.05506 0.15221 0.22849 1.00000
  H18 H 0.42371 0.65221 0.09715 1.00000
  H19 H 0.84779 0.94494 0.27151 1.00000
  H20 H 0.17344 0.44494 0.09715 1.00000
  H21 H 0.32656 0.92371 0.77151 1.00000
  H22 H 0.59715 0.67344 0.44494 1.00000
  H23 H 0.90285 0.84779 0.57629 1.00000
  H24 H 0.77151 0.34779 0.94494 1.00000
  H25 H 0.40285 0.32656 0.55506 1.00000
  H26 H 0.09715 0.15221 0.42371 1.00000
  H27 H 0.22849 0.65221 0.05506 1.00000
  H28 H 0.15221 0.05506 0.72849 1.00000
  H29 H 0.67344 0.07629 0.22849 1.00000
  H30 H 0.82656 0.55506 0.90285 1.00000
  H31 H 0.57629 0.34779 0.90285 1.00000
  H32 H 0.55506 0.82656 0.40285 1.00000
  H33 H 0.94494 0.84779 0.77151 1.00000
  H34 H 0.94494 0.09715 0.67344 1.00000
  H35 H 0.82656 0.27151 0.42371 1.00000
  H36 H 0.15221 0.09715 0.92371 1.00000
  H37 H 0.67344 0.59715 0.94494 1.00000
  H38 H 0.40285 0.07629 0.34779 1.00000
  H39 H 0.27151 0.44494 0.84779 1.00000
  H40 H 0.22849 0.57629 0.67344 1.00000
  H41 H 0.90285 0.05506 0.82656 1.00000
  H42 H 0.65221 0.22849 0.55506 1.00000
  H43 H 0.42371 0.77151 0.82656 1.00000
  H44 H 0.07629 0.40285 0.84779 1.00000
  H45 H 0.44494 0.27151 0.34779 1.00000
  H46 H 0.07629 0.67344 0.72849 1.00000
  H47 H 0.65221 0.42371 0.59715 1.00000
  H48 H 0.27151 0.82656 0.92371 1.00000

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