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Zr5Ti2Bi5

Alexandria ALEX

Alex-ID: agm003373371 · 空间群: C2/m (#12)

基础信息

化学式
Zr5Ti2Bi5
Alex-ID
agm003373371
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
285.71
ų
晶胞参数 a
3.8644
Å
晶胞参数 b
7.5694
Å
晶胞参数 c
11.6454
Å
α 角
118.75
°
β 角
90.00
°
γ 角
104.79
°

组成

元素组成(原子分数)
组成信息
化学式
Zr5Ti2Bi5
Zr
5.00 · 41.7%
Ti
2.00 · 16.7%
Bi
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.1025
eV/atom
形成能
-0.2318
eV/atom
校正后总能量
-80.7164
eV
原始总能量
-80.7164
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
11.7154
总磁矩
-0.0178
μB

其他信息

原型 ID

A2B5C5_20_spg12

分解产物

ZrTi2Bi ZrBi

计算时间

2022-02-08 22:05:49.185175

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: agm003373371).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm003373371
data_agm003373371
_cell_length_a     3.86442
_cell_length_b     7.56937
_cell_length_c     11.64539
_cell_angle_alpha  118.75075
_cell_angle_beta   90.00000
_cell_angle_gamma  104.78939
_cell_volume       285.70864
_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 0.50000 0.00000 0.50000 1.00000
  Zr2 Zr 0.66488 0.32975 0.00225 1.00000
  Zr3 Zr 0.62065 0.24130 0.25517 1.00000
  Zr4 Zr 0.37935 0.75870 0.74483 1.00000
  Zr5 Zr 0.33512 0.67025 0.99775 1.00000
  Ti1 Ti 0.05781 0.11562 0.77233 1.00000
  Ti2 Ti 0.94219 0.88438 0.22767 1.00000
  Bi1 Bi 0.14463 0.28925 0.47382 1.00000
  Bi2 Bi 0.71006 0.42012 0.76481 1.00000
  Bi3 Bi 0.28994 0.57988 0.23519 1.00000
  Bi4 Bi 0.85537 0.71075 0.52618 1.00000
  Bi5 Bi 0.00000 0.00000 0.00000 1.00000
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