KU2Ni3Te5

Alexandria ALEX

Alex-ID: agm020035647 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

KU2Ni3Te5

Alex-ID

agm020035647

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

630.29

Å³

晶胞参数 a

8.6505

晶胞参数 b

8.6505

晶胞参数 c

17.9399

α 角

90.00

β 角

90.00

γ 角

152.00

组成

元素组成（原子分数）

组成信息

化学式

KU2Ni3Te5

2.00 · 9.1%

4.00 · 18.2%

6.00 · 27.3%

10.00 · 45.5%

能量与稳定性

凸包上方能量

0.0192

eV/atom

形成能

-0.5471

eV/atom

校正后总能量

-125.5124

原始总能量

-125.5124

电子结构

间接带隙

0.0000

直接带隙

0.0046

费米能级态密度

23.4023

总磁矩

6.4190

μB

其他信息

原型 ID

AB2C3D5_49_spg63

分解产物

UNi5 Ni3Te2 KUNiTe3 UTe2

计算时间

2024-11-08 03:09:38.014473

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: agm020035647).

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 agm020035647
data_agm020035647
_cell_length_a     8.65047
_cell_length_b     8.65047
_cell_length_c     17.93993
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  151.99770
_cell_volume       630.29233
_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
  K1 K 0.03244 0.96756 0.75000 1.00000
  K2 K 0.96756 0.03244 0.25000 1.00000
  U1 U 0.22487 0.77513 0.09481 1.00000
  U2 U 0.77513 0.22487 0.59481 1.00000
  U3 U 0.77513 0.22487 0.90519 1.00000
  U4 U 0.22487 0.77513 0.40519 1.00000
  Ni1 Ni 0.65544 0.34456 0.48707 1.00000
  Ni2 Ni 0.70583 0.29417 0.25000 1.00000
  Ni3 Ni 0.34456 0.65544 0.51293 1.00000
  Ni4 Ni 0.34456 0.65544 0.98707 1.00000
  Ni5 Ni 0.29417 0.70583 0.75000 1.00000
  Ni6 Ni 0.65544 0.34456 0.01293 1.00000
  Te1 Te 0.39804 0.60196 0.85379 1.00000
  Te2 Te 0.86395 0.13605 0.43528 1.00000
  Te3 Te 0.60196 0.39804 0.14621 1.00000
  Te4 Te 0.70606 0.29394 0.75000 1.00000
  Te5 Te 0.13605 0.86395 0.93528 1.00000
  Te6 Te 0.13605 0.86395 0.56472 1.00000
  Te7 Te 0.60196 0.39804 0.35379 1.00000
  Te8 Te 0.29394 0.70606 0.25000 1.00000
  Te9 Te 0.86395 0.13605 0.06472 1.00000
  Te10 Te 0.39804 0.60196 0.64621 1.00000

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