Ti3Nb2Pt

Alexandria ALEX

Alex-ID: agm005705765 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Ti3Nb2Pt

Alex-ID

agm005705765

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

199.58

Å³

晶胞参数 a

4.5021

晶胞参数 b

7.1649

晶胞参数 c

6.5174

α 角

90.00

β 角

90.00

γ 角

71.69

组成

元素组成（原子分数）

组成信息

化学式

Ti3Nb2Pt

6.00 · 50.0%

4.00 · 33.3%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.0748

eV/atom

形成能

-0.3568

eV/atom

校正后总能量

-104.1056

原始总能量

-104.1056

电子结构

间接带隙

0.0000

直接带隙

0.0133

费米能级态密度

14.7105

总磁矩

0.0001

μB

其他信息

原型 ID

AB2C3_906_spg65

分解产物

TiNb17 Nb15Pt Ti3Pt

计算时间

2023-08-25 07:11:54.337860

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: agm005705765).

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 agm005705765
data_agm005705765
_cell_length_a     4.50205
_cell_length_b     7.16486
_cell_length_c     6.51740
_cell_angle_alpha  89.99998
_cell_angle_beta   89.99994
_cell_angle_gamma  71.68894
_cell_volume       199.58401
_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 0.83133 0.33735 0.75378 1.00000
  Ti2 Ti 0.49999 0.00000 0.24422 1.00000
  Ti3 Ti 0.16867 0.66265 0.24622 1.00000
  Ti4 Ti 0.83132 0.33735 0.24622 1.00000
  Ti5 Ti 0.16868 0.66265 0.75378 1.00000
  Ti6 Ti 0.50001 1.00000 0.75578 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.00000 0.00000 0.50000 1.00000
  Nb3 Nb 0.33275 0.33449 0.50000 1.00000
  Nb4 Nb 0.66725 0.66551 0.50000 1.00000
  Pt1 Pt 0.33332 0.33335 0.00000 1.00000
  Pt2 Pt 0.66668 0.66665 1.00000 1.00000

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