Ti2(BeH3)3

Alexandria ALEX

Alex-ID: agm006190817 · 空间群: P-3m1 (#164)

Alexandria Database API

基础信息

化学式

Ti2(BeH3)3

Alex-ID

agm006190817

元素数

位点数

空间群

P-3m1 (#164)

晶系

trigonal

体积

98.98

Å³

晶胞参数 a

4.7826

晶胞参数 b

4.7826

晶胞参数 c

4.9966

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Ti2(BeH3)3

2.00 · 14.3%

3.00 · 21.4%

9.00 · 64.3%

能量与稳定性

凸包上方能量

0.5294

eV/atom

形成能

0.1921

eV/atom

校正后总能量

-53.4371

原始总能量

-53.4371

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

4.5322

总磁矩

0.0153

μB

其他信息

原型 ID

A2B3C9_308_spg164

分解产物

Ti2Be17 BeH2 TiH2

计算时间

2024-02-01 17:11:12

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: agm006190817).

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 agm006190817
data_agm006190817
_cell_length_a     4.78258
_cell_length_b     4.78259
_cell_length_c     4.99664
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00004
_cell_angle_gamma  120.00001
_cell_volume       98.97680
_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 0.33333 0.66667 0.74384 1.00000
  Ti2 Ti 0.66667 0.33333 0.25616 1.00000
  Be1 Be 0.33333 0.66667 0.24483 1.00000
  Be2 Be 0.00000 0.00000 0.00000 1.00000
  Be3 Be 0.66667 0.33333 0.75517 1.00000
  H1 H 0.87721 0.75442 0.25010 1.00000
  H2 H 0.87721 0.12279 0.25010 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.12279 0.87721 0.74990 1.00000
  H5 H 0.75442 0.87721 0.74990 1.00000
  H6 H 0.24558 0.12279 0.25010 1.00000
  H7 H 0.12279 0.24558 0.74990 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000

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