Hf2Ti5Tl3

Alexandria ALEX

Alex-ID: agm003345754 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式

Hf2Ti5Tl3

Alex-ID

agm003345754

元素数

位点数

空间群

Ibam (#72)

晶系

orthorhombic

体积

420.16

Å³

晶胞参数 a

5.4670

晶胞参数 b

9.3021

晶胞参数 c

9.3021

α 角

97.35

β 角

72.91

γ 角

72.91

组成

元素组成（原子分数）

组成信息

化学式

Hf2Ti5Tl3

4.00 · 20.0%

10.00 · 50.0%

6.00 · 30.0%

能量与稳定性

凸包上方能量

0.3986

eV/atom

形成能

0.3885

eV/atom

校正后总能量

-125.1902

原始总能量

-125.1901

电子结构

间接带隙

0.0000

直接带隙

0.0077

费米能级态密度

25.6476

总磁矩

2.1157

μB

其他信息

原型 ID

A2B3C5_101_spg72

分解产物

Ti3Tl Hf Tl

计算时间

2022-02-02 14:25:39.711764

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: agm003345754).

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 agm003345754
data_agm003345754
_cell_length_a     5.46701
_cell_length_b     9.30211
_cell_length_c     9.30211
_cell_angle_alpha  97.34517
_cell_angle_beta   72.91091
_cell_angle_gamma  72.91091
_cell_volume       420.16082
_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
  Hf1 Hf 0.08857 0.71740 0.10547 1.00000
  Hf2 Hf 0.58857 0.10547 0.71740 1.00000
  Hf3 Hf 0.91143 0.28260 0.89453 1.00000
  Hf4 Hf 0.41143 0.89453 0.28260 1.00000
  Ti1 Ti 0.31677 0.33096 0.03549 1.00000
  Ti2 Ti 0.81677 0.03549 0.33096 1.00000
  Ti3 Ti 0.68323 0.66904 0.96451 1.00000
  Ti4 Ti 0.18323 0.96451 0.66904 1.00000
  Ti5 Ti 0.50672 0.74328 0.74328 1.00000
  Ti6 Ti 0.49328 0.25672 0.25672 1.00000
  Ti7 Ti 0.75000 0.50000 0.50000 1.00000
  Ti8 Ti 0.25000 0.50000 0.50000 1.00000
  Ti9 Ti 0.99328 0.25672 0.25672 1.00000
  Ti10 Ti 0.00672 0.74328 0.74328 1.00000
  Tl1 Tl 0.37163 0.46788 0.78886 1.00000
  Tl2 Tl 0.87163 0.78886 0.46788 1.00000
  Tl3 Tl 0.62837 0.53212 0.21114 1.00000
  Tl4 Tl 0.12837 0.21114 0.53212 1.00000
  Tl5 Tl 0.25000 0.00000 0.00000 1.00000
  Tl6 Tl 0.75000 0.00000 0.00000 1.00000

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