Zr2(Ti2Bi3)3

Alexandria ALEX

Alex-ID: agm008071746 · 空间群: P4/nmm (#129)

Alexandria Database API

基础信息

化学式

Zr2(Ti2Bi3)3

Alex-ID

agm008071746

元素数

位点数

空间群

P4/nmm (#129)

晶系

tetragonal

体积

815.20

Å³

晶胞参数 a

10.3962

晶胞参数 b

10.3962

晶胞参数 c

7.5424

α 角

90.00

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

Zr2(Ti2Bi3)3

4.00 · 11.8%

12.00 · 35.3%

18.00 · 52.9%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.2621

eV/atom

校正后总能量

-207.6998

原始总能量

-207.6998

电子结构

间接带隙

0.0000

直接带隙

0.0027

费米能级态密度

23.0177

总磁矩

0.0012

μB

其他信息

原型 ID

A2B6C9_17_spg129

分解产物

Zr2(Ti2Bi3)3

计算时间

2025-02-26 05:49:25

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: agm008071746).

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 agm008071746
data_agm008071746
_cell_length_a     10.39621
_cell_length_b     10.39621
_cell_length_c     7.54244
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       815.19542
_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
  Zr1 Zr 0.00000 0.50000 0.07838 1.00000
  Zr2 Zr 0.50000 0.00000 0.92162 1.00000
  Zr3 Zr 0.00000 0.50000 0.57662 1.00000
  Zr4 Zr 0.50000 0.00000 0.42338 1.00000
  Ti1 Ti 0.00000 0.14139 0.14885 1.00000
  Ti2 Ti 0.50000 0.35861 0.85115 1.00000
  Ti3 Ti 0.14139 0.00000 0.85115 1.00000
  Ti4 Ti 0.64139 0.50000 0.14885 1.00000
  Ti5 Ti 0.85861 0.00000 0.85115 1.00000
  Ti6 Ti 0.00000 0.85861 0.14885 1.00000
  Ti7 Ti 0.75000 0.25000 0.00000 1.00000
  Ti8 Ti 0.25000 0.25000 0.00000 1.00000
  Ti9 Ti 0.75000 0.75000 0.00000 1.00000
  Ti10 Ti 0.50000 0.64139 0.85115 1.00000
  Ti11 Ti 0.35861 0.50000 0.14885 1.00000
  Ti12 Ti 0.25000 0.75000 0.00000 1.00000
  Bi1 Bi 0.66896 0.83104 0.65606 1.00000
  Bi2 Bi 0.00000 0.25737 0.80883 1.00000
  Bi3 Bi 0.50000 0.24263 0.19117 1.00000
  Bi4 Bi 0.16896 0.66896 0.34394 1.00000
  Bi5 Bi 0.33104 0.16896 0.65606 1.00000
  Bi6 Bi 0.33104 0.83104 0.65606 1.00000
  Bi7 Bi 0.50000 0.75737 0.19117 1.00000
  Bi8 Bi 0.83104 0.33104 0.34394 1.00000
  Bi9 Bi 0.25737 0.00000 0.19117 1.00000
  Bi10 Bi 0.83104 0.66896 0.34394 1.00000
  Bi11 Bi 0.00000 0.00000 0.50000 1.00000
  Bi12 Bi 0.75737 0.50000 0.80883 1.00000
  Bi13 Bi 0.74263 0.00000 0.19117 1.00000
  Bi14 Bi 0.66896 0.16896 0.65606 1.00000
  Bi15 Bi 0.00000 0.74263 0.80883 1.00000
  Bi16 Bi 0.16896 0.33104 0.34394 1.00000
  Bi17 Bi 0.24263 0.50000 0.80883 1.00000
  Bi18 Bi 0.50000 0.50000 0.50000 1.00000

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