K(Sc3Te4)4

Alexandria ALEX

Alex-ID: agm017190445 · 空间群: P-6 (#174)

Alexandria Database API

基础信息

化学式

K(Sc3Te4)4

Alex-ID

agm017190445

元素数

位点数

空间群

P-6 (#174)

晶系

hexagonal

体积

1,817.53

Å³

晶胞参数 a

11.1913

晶胞参数 b

16.7545

晶胞参数 c

11.1914

α 角

90.00

β 角

119.99

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K(Sc3Te4)4

2.00 · 3.4%

24.00 · 41.4%

32.00 · 55.2%

能量与稳定性

凸包上方能量

0.0084

eV/atom

形成能

-1.2267

eV/atom

校正后总能量

-325.8462

原始总能量

-325.8462

电子结构

间接带隙

0.0000

直接带隙

0.0003

费米能级态密度

45.1088

总磁矩

4.8811

μB

其他信息

原型 ID

AB12C16_105_spg174

分解产物

ScTe KScTe2 Sc3Te4

计算时间

2024-12-12 15:28:24

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: agm017190445).

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 agm017190445
data_agm017190445
_cell_length_a     11.19132
_cell_length_b     16.75452
_cell_length_c     11.19144
_cell_angle_alpha  90.00000
_cell_angle_beta   119.98831
_cell_angle_gamma  90.00000
_cell_volume       1817.52881
_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 0.00127 0.25358 0.00070 1.00000
  K2 K 0.00127 0.74642 0.00070 1.00000
  Sc1 Sc 0.86441 0.75000 0.35179 1.00000
  Sc2 Sc 0.86434 0.00000 0.34979 1.00000
  Sc3 Sc 0.86441 0.25000 0.35179 1.00000
  Sc4 Sc 0.86426 0.50000 0.34972 1.00000
  Sc5 Sc 0.48743 0.74999 0.13544 1.00000
  Sc6 Sc 0.48544 0.50000 0.13564 1.00000
  Sc7 Sc 0.48544 0.00000 0.13561 1.00000
  Sc8 Sc 0.48743 0.25001 0.13544 1.00000
  Sc9 Sc 0.64810 0.74999 0.51258 1.00000
  Sc10 Sc 0.65002 0.50000 0.51435 1.00000
  Sc11 Sc 0.65002 0.00000 0.51438 1.00000
  Sc12 Sc 0.64810 0.25001 0.51258 1.00000
  Sc13 Sc 0.35216 0.87526 0.48800 1.00000
  Sc14 Sc 0.35216 0.12474 0.48800 1.00000
  Sc15 Sc 0.35228 0.37521 0.48810 1.00000
  Sc16 Sc 0.35228 0.62479 0.48810 1.00000
  Sc17 Sc 0.51203 0.87521 0.86425 1.00000
  Sc18 Sc 0.51203 0.12479 0.86425 1.00000
  Sc19 Sc 0.51189 0.37517 0.86426 1.00000
  Sc20 Sc 0.51189 0.62483 0.86426 1.00000
  Sc21 Sc 0.13566 0.87523 0.64784 1.00000
  Sc22 Sc 0.13566 0.12477 0.64784 1.00000
  Sc23 Sc 0.13562 0.37518 0.64766 1.00000
  Sc24 Sc 0.13562 0.62482 0.64766 1.00000
  Te1 Te 0.69318 0.75001 0.04584 1.00000
  Te2 Te 0.69107 0.00000 0.04576 1.00000
  Te3 Te 0.69318 0.24999 0.04584 1.00000
  Te4 Te 0.69098 0.50000 0.04568 1.00000
  Te5 Te 0.95393 0.75002 0.64712 1.00000
  Te6 Te 0.95403 0.00000 0.64523 1.00000
  Te7 Te 0.95393 0.24998 0.64712 1.00000
  Te8 Te 0.95406 0.50000 0.64516 1.00000
  Te9 Te 0.66662 0.87499 0.33324 1.00000
  Te10 Te 0.66660 0.37499 0.33323 1.00000
  Te11 Te 0.66662 0.12501 0.33324 1.00000
  Te12 Te 0.66660 0.62501 0.33323 1.00000
  Te13 Te 0.64800 0.87478 0.69424 1.00000
  Te14 Te 0.64800 0.12522 0.69424 1.00000
  Te15 Te 0.64818 0.37480 0.69442 1.00000
  Te16 Te 0.64818 0.62520 0.69442 1.00000
  Te17 Te 0.35295 0.75002 0.30700 1.00000
  Te18 Te 0.35295 0.24998 0.30700 1.00000
  Te19 Te 0.35462 0.00000 0.30883 1.00000
  Te20 Te 0.35460 0.50000 0.30889 1.00000
  Te21 Te 0.33328 0.00000 0.66675 1.00000
  Te22 Te 0.33324 0.75001 0.66667 1.00000
  Te23 Te 0.33325 0.50000 0.66672 1.00000
  Te24 Te 0.33324 0.24999 0.66667 1.00000
  Te25 Te 0.04623 0.87476 0.35194 1.00000
  Te26 Te 0.04623 0.12524 0.35194 1.00000
  Te27 Te 0.04621 0.37478 0.35170 1.00000
  Te28 Te 0.04621 0.62522 0.35170 1.00000
  Te29 Te 0.30562 0.87475 0.95380 1.00000
  Te30 Te 0.30562 0.12525 0.95380 1.00000
  Te31 Te 0.30540 0.37476 0.95378 1.00000
  Te32 Te 0.30540 0.62524 0.95378 1.00000

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