KTa4P2AuSe20

Alexandria ALEX

Alex-ID: agm010254331 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

KTa4P2AuSe20

Alex-ID

agm010254331

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

848.39

Å³

晶胞参数 a

8.6521

晶胞参数 b

8.3859

晶胞参数 c

13.5418

α 角

88.60

β 角

120.26

γ 角

91.08

组成

元素组成（原子分数）

组成信息

化学式

KTa4P2AuSe20

1.00 · 3.6%

4.00 · 14.3%

2.00 · 7.1%

1.00 · 3.6%

20.00 · 71.4%

能量与稳定性

凸包上方能量

0.0245

eV/atom

形成能

-0.4630

eV/atom

校正后总能量

-145.3871

原始总能量

-145.3871

电子结构

间接带隙

0.7679

直接带隙

0.8080

费米能级态密度

-0.3424

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D4E20_3_spg1

分解产物

KPSe6 TaSe3 KPSe3 PAuSe4

计算时间

2025-02-27 20:24:22.371840

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: agm010254331).

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 agm010254331
data_agm010254331
_cell_length_a     8.65212
_cell_length_b     8.38594
_cell_length_c     13.54175
_cell_angle_alpha  88.60087
_cell_angle_beta   120.25996
_cell_angle_gamma  91.08095
_cell_volume       848.38700
_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 0.56325 0.55861 0.60867 1.00000
  Ta1 Ta 0.02279 0.94423 0.11076 1.00000
  Ta2 Ta 0.97645 0.05194 0.88835 1.00000
  Ta3 Ta 0.02389 0.94527 0.40413 1.00000
  Ta4 Ta 0.97314 0.05095 0.59267 1.00000
  P1 P 0.92857 0.60965 0.23130 1.00000
  P2 P 0.07551 0.38475 0.76549 1.00000
  Au1 Au 0.50491 0.49619 0.99770 1.00000
  Se1 Se 0.27687 0.96111 0.33916 1.00000
  Se2 Se 0.72101 0.03118 0.65862 1.00000
  Se3 Se 0.79195 0.84802 0.18499 1.00000
  Se4 Se 0.20793 0.14513 0.81351 1.00000
  Se5 Se 0.75981 0.84368 0.91146 1.00000
  Se6 Se 0.23932 0.15326 0.08764 1.00000
  Se7 Se 0.06050 0.16632 0.26588 1.00000
  Se8 Se 0.94183 0.82888 0.73351 1.00000
  Se9 Se 0.74109 0.10832 0.95615 1.00000
  Se10 Se 0.25805 0.88954 0.04247 1.00000
  Se11 Se 0.73327 0.40662 0.18889 1.00000
  Se12 Se 0.27371 0.58577 0.80698 1.00000
  Se13 Se 0.08487 0.62385 0.14296 1.00000
  Se14 Se 0.92018 0.37587 0.85612 1.00000
  Se15 Se 0.73633 0.09988 0.37121 1.00000
  Se16 Se 0.26117 0.89759 0.62684 1.00000
  Se17 Se 0.76495 0.83670 0.43990 1.00000
  Se18 Se 0.23236 0.16029 0.55667 1.00000
  Se19 Se 0.09632 0.62663 0.42168 1.00000
  Se20 Se 0.89860 0.36997 0.57658 1.00000

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