TiCr(BIr)2

Alexandria ALEX

Alex-ID: agm005276151 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式

TiCr(BIr)2

Alex-ID

agm005276151

元素数

位点数

空间群

P-62m (#189)

晶系

hexagonal

体积

203.85

Å³

晶胞参数 a

8.5577

晶胞参数 b

8.5577

晶胞参数 c

3.2141

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

TiCr(BIr)2

3.00 · 16.7%

6.00 · 33.3%

能量与稳定性

凸包上方能量

0.0820

eV/atom

形成能

-0.6206

eV/atom

校正后总能量

-156.9556

原始总能量

-156.9556

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

11.5699

总磁矩

2.5686

μB

其他信息

原型 ID

ABC2D2_477_spg189

分解产物

Ti2BIr6 TiB2 CrB

计算时间

2023-05-07 12:09:58.243091

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: agm005276151).

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 agm005276151
data_agm005276151
_cell_length_a     8.55766
_cell_length_b     8.55766
_cell_length_c     3.21410
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       203.84529
_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 0.00000 0.58961 0.00000 1.00000
  Ti2 Ti 0.58961 0.00000 0.00000 1.00000
  Ti3 Ti 0.41039 0.41039 0.00000 1.00000
  Cr1 Cr 0.17007 0.00000 0.00000 1.00000
  Cr2 Cr 0.82993 0.82993 0.00000 1.00000
  Cr3 Cr 0.00000 0.17007 0.00000 1.00000
  B1 B 0.00000 0.00000 0.50000 1.00000
  B2 B 0.00000 0.79717 0.50000 1.00000
  B3 B 0.79717 0.00000 0.50000 1.00000
  B4 B 0.20283 0.20283 0.50000 1.00000
  B5 B 0.33333 0.66667 0.00000 1.00000
  B6 B 0.66667 0.33333 0.00000 1.00000
  Ir1 Ir 0.27642 0.81522 0.50000 1.00000
  Ir2 Ir 0.53880 0.72358 0.50000 1.00000
  Ir3 Ir 0.18478 0.46120 0.50000 1.00000
  Ir4 Ir 0.72358 0.53880 0.50000 1.00000
  Ir5 Ir 0.46120 0.18478 0.50000 1.00000
  Ir6 Ir 0.81522 0.27642 0.50000 1.00000

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