Ta2Ni3Pt

Alexandria ALEX

Alex-ID: agm017366279 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ta2Ni3Pt

Alex-ID

agm017366279

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

170.13

Å³

晶胞参数 a

4.5757

晶胞参数 b

4.6017

晶胞参数 c

8.0803

α 角

89.67

β 角

89.88

γ 角

89.92

组成

元素组成（原子分数）

组成信息

化学式

Ta2Ni3Pt

4.00 · 33.3%

6.00 · 50.0%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.0179

eV/atom

形成能

-0.4348

eV/atom

校正后总能量

-99.5070

原始总能量

-99.5070

电子结构

间接带隙

0.0000

直接带隙

0.0322

费米能级态密度

4.1624

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_194_spg69

分解产物

TaNi3 TaPt

计算时间

2025-03-05 07:32:47

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: agm017366279).

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 agm017366279
data_agm017366279
_cell_length_a     4.57567
_cell_length_b     4.60172
_cell_length_c     8.08027
_cell_angle_alpha  89.67160
_cell_angle_beta   89.88350
_cell_angle_gamma  89.91890
_cell_volume       170.13435
_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
  Ta1 Ta 0.74553 0.26367 0.99956 1.00000
  Ta2 Ta 0.75371 0.76067 0.49591 1.00000
  Ta3 Ta 0.25447 0.73633 0.00044 1.00000
  Ta4 Ta 0.24629 0.23933 0.50409 1.00000
  Ni1 Ni 0.74160 0.27225 0.65946 1.00000
  Ni2 Ni 0.74245 0.27416 0.34059 1.00000
  Ni3 Ni 0.25840 0.72775 0.34054 1.00000
  Ni4 Ni 0.25755 0.72584 0.65941 1.00000
  Ni5 Ni 0.24077 0.22243 0.82680 1.00000
  Ni6 Ni 0.75923 0.77757 0.17320 1.00000
  Pt1 Pt 0.75786 0.77392 0.83264 1.00000
  Pt2 Pt 0.24214 0.22608 0.16736 1.00000

获取直接链接