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K2TaAlS5

Alexandria ALEX

Alex-ID: agm005159361 · 空间群: Cmc2_1 (#36)

基础信息

化学式
K2TaAlS5
Alex-ID
agm005159361
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
468.82
ų
晶胞参数 a
3.6354
Å
晶胞参数 b
9.3349
Å
晶胞参数 c
14.0845
Å
α 角
90.00
°
β 角
90.00
°
γ 角
101.23
°

组成

元素组成(原子分数)
组成信息
化学式
K2TaAlS5
K
4.00 · 22.2%
Ta
2.00 · 11.1%
Al
2.00 · 11.1%
S
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0798
eV/atom
形成能
-1.4949
eV/atom
校正后总能量
-103.7874
eV
原始总能量
-97.1528
eV

电子结构

间接带隙
0.0025
eV
直接带隙
0.0025
eV
费米能级态密度
3.0718
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC2D5_210_spg36

分解产物

KTaS3 KAlS2

计算时间

2023-01-06 14:14:29.199844

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: agm005159361).

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 agm005159361
data_agm005159361
_cell_length_a     3.63538
_cell_length_b     9.33495
_cell_length_c     14.08448
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.22830
_cell_volume       468.82292
_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 0.87198 0.74396 0.80559 1.00000
  K2 K 0.09612 0.19224 0.66726 1.00000
  K3 K 0.12802 0.25604 0.30559 1.00000
  K4 K 0.90388 0.80776 0.16726 1.00000
  Ta1 Ta 0.77565 0.55130 0.52770 1.00000
  Ta2 Ta 0.22435 0.44870 0.02770 1.00000
  Al1 Al 0.57284 0.14569 0.93556 1.00000
  Al2 Al 0.42716 0.85431 0.43556 1.00000
  S1 S 0.34435 0.68870 0.99684 1.00000
  S2 S 0.69818 0.39636 0.90456 1.00000
  S3 S 0.51008 0.02017 0.80522 1.00000
  S4 S 0.28127 0.56255 0.64573 1.00000
  S5 S 0.92900 0.85800 0.53551 1.00000
  S6 S 0.65565 0.31130 0.49684 1.00000
  S7 S 0.30182 0.60364 0.40456 1.00000
  S8 S 0.48992 0.97983 0.30522 1.00000
  S9 S 0.71873 0.43745 0.14573 1.00000
  S10 S 0.07100 0.14200 0.03551 1.00000
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