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KTaSe3

Alexandria ALEX

Alex-ID: agm077779093 · 空间群: P2_1 (#4)

基础信息

化学式
KTaSe3
Alex-ID
agm077779093
元素数
3
位点数
10
空间群
P2_1 (#4)
晶系
monoclinic
体积
288.15
ų
晶胞参数 a
6.1366
Å
晶胞参数 b
7.3414
Å
晶胞参数 c
7.3322
Å
α 角
119.27
°
β 角
90.35
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
KTaSe3
K
2.00 · 20.0%
Ta
2.00 · 20.0%
Se
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0052
eV/atom
形成能
-0.9446
eV/atom
校正后总能量
-56.2988
eV
原始总能量
-56.2988
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1101
eV
费米能级态密度
2.1235
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_5028_spg63

分解产物

TaSe3 K3TaSe4 TaSe2

计算时间

2025-02-27 05:18:22

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: agm077779093).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm077779093
data_agm077779093
_cell_length_a     6.13664
_cell_length_b     7.34135
_cell_length_c     7.33225
_cell_angle_alpha  119.26966
_cell_angle_beta   90.34550
_cell_angle_gamma  90.00538
_cell_volume       288.14638
_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 0.24690 0.83617 0.65576 1.00000
  K2 K 0.74717 0.16432 0.34450 1.00000
  Ta1 Ta 0.01418 0.54066 0.98666 1.00000
  Ta2 Ta 0.51441 0.45928 0.01329 1.00000
  Se1 Se 0.22156 0.33832 0.16271 1.00000
  Se2 Se 0.71924 0.66146 0.83701 1.00000
  Se3 Se 0.26601 0.83453 0.15792 1.00000
  Se4 Se 0.76382 0.16540 0.84215 1.00000
  Se5 Se 0.25106 0.34328 0.67471 1.00000
  Se6 Se 0.75565 0.65658 0.32529 1.00000
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