Ti3Zn7Pd

Alexandria ALEX

Alex-ID: agm005990884 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

Ti3Zn7Pd

Alex-ID

agm005990884

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

348.55

Å³

晶胞参数 a

2.6940

晶胞参数 b

9.7175

晶胞参数 c

13.4438

α 角

90.00

β 角

90.00

γ 角

97.97

组成

元素组成（原子分数）

组成信息

化学式

Ti3Zn7Pd

6.00 · 27.3%

14.00 · 63.6%

2.00 · 9.1%

能量与稳定性

凸包上方能量

0.2061

eV/atom

形成能

-0.0600

eV/atom

校正后总能量

-76.9711

原始总能量

-76.9711

电子结构

间接带隙

0.0000

直接带隙

0.0089

费米能级态密度

14.7317

总磁矩

-0.0002

μB

其他信息

原型 ID

AB3C7_171_spg63

分解产物

TiZnPd TiZn3

计算时间

2023-08-12 23:27:36.931411

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: agm005990884).

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 agm005990884
data_agm005990884
_cell_length_a     2.69400
_cell_length_b     9.71747
_cell_length_c     13.44382
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  97.96780
_cell_volume       348.54657
_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 0.12253 0.24505 0.45084 1.00000
  Ti2 Ti 0.87747 0.75495 0.54916 1.00000
  Ti3 Ti 0.26558 0.53117 0.75000 1.00000
  Ti4 Ti 0.73442 0.46883 0.25000 1.00000
  Ti5 Ti 0.12253 0.24505 0.04916 1.00000
  Ti6 Ti 0.87747 0.75495 0.95084 1.00000
  Zn1 Zn 0.40632 0.81265 0.75000 1.00000
  Zn2 Zn 0.59368 0.18735 0.25000 1.00000
  Zn3 Zn 0.49731 0.99462 0.41078 1.00000
  Zn4 Zn 0.50269 0.00538 0.58922 1.00000
  Zn5 Zn 0.50269 0.00538 0.91078 1.00000
  Zn6 Zn 0.49731 0.99462 0.08922 1.00000
  Zn7 Zn 0.37157 0.74313 0.34660 1.00000
  Zn8 Zn 0.62843 0.25687 0.65340 1.00000
  Zn9 Zn 0.26011 0.52021 0.42267 1.00000
  Zn10 Zn 0.73989 0.47979 0.57733 1.00000
  Zn11 Zn 0.73990 0.47979 0.92267 1.00000
  Zn12 Zn 0.26010 0.52021 0.07733 1.00000
  Zn13 Zn 0.37157 0.74313 0.15340 1.00000
  Zn14 Zn 0.62843 0.25687 0.84660 1.00000
  Pd1 Pd 0.96999 0.93997 0.25000 1.00000
  Pd2 Pd 0.03001 0.06003 0.75000 1.00000

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