K7Y2(P2S7)3

Alexandria ALEX

Alex-ID: agm009690968 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

K7Y2(P2S7)3

Alex-ID

agm009690968

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

2,043.16

Å³

晶胞参数 a

11.6253

晶胞参数 b

11.1171

晶胞参数 c

16.2786

α 角

86.58

β 角

76.78

γ 角

87.28

组成

元素组成（原子分数）

组成信息

化学式

K7Y2(P2S7)3

14.00 · 19.4%

4.00 · 5.6%

12.00 · 16.7%

42.00 · 58.3%

能量与稳定性

凸包上方能量

0.0186

eV/atom

形成能

-1.3110

eV/atom

校正后总能量

-373.9479

原始总能量

-346.0826

电子结构

间接带隙

1.9409

直接带隙

1.9482

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B6C7D21_0_spg2

分解产物

KPS3 K2PS3 K3Y(PS4)2 K3Y3(PS4)4

计算时间

2025-02-04 09:36:33

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: agm009690968).

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 agm009690968
data_agm009690968
_cell_length_a     11.62530
_cell_length_b     11.11713
_cell_length_c     16.27856
_cell_angle_alpha  86.57991
_cell_angle_beta   76.77580
_cell_angle_gamma  87.27790
_cell_volume       2043.16309
_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 0.51471 0.98961 0.19746 1.00000
  K2 K 0.43059 0.83848 0.58299 1.00000
  K3 K 0.10195 0.16189 0.89461 1.00000
  K4 K 0.66277 0.30607 0.97932 1.00000
  K5 K 0.99089 0.99397 0.66805 1.00000
  K6 K 0.26135 0.51441 0.74561 1.00000
  K7 K 0.56938 0.16151 0.41700 1.00000
  K8 K 0.73868 0.48558 0.25439 1.00000
  K9 K 0.69187 0.34318 0.66112 1.00000
  K10 K 0.33723 0.69393 0.02070 1.00000
  K11 K 0.89797 0.83807 0.10539 1.00000
  K12 K 0.00914 0.00603 0.33196 1.00000
  K13 K 0.48530 0.01040 0.80253 1.00000
  K14 K 0.30815 0.65685 0.33887 1.00000
  Y1 Y 0.16959 0.36235 0.52306 1.00000
  Y2 Y 0.12881 0.33025 0.14730 1.00000
  Y3 Y 0.87117 0.66975 0.85271 1.00000
  Y4 Y 0.83043 0.63765 0.47694 1.00000
  P1 P 0.61108 0.65708 0.75316 1.00000
  P2 P 0.22742 0.01216 0.09670 1.00000
  P3 P 0.42059 0.23239 0.65031 1.00000
  P4 P 0.91283 0.46376 0.99956 1.00000
  P5 P 0.38888 0.34292 0.24683 1.00000
  P6 P 0.05020 0.64700 0.59949 1.00000
  P7 P 0.74944 0.85842 0.34525 1.00000
  P8 P 0.94982 0.35300 0.40051 1.00000
  P9 P 0.08714 0.53624 0.00045 1.00000
  P10 P 0.57943 0.76762 0.34969 1.00000
  P11 P 0.25057 0.14160 0.65475 1.00000
  P12 P 0.77258 0.98783 0.90329 1.00000
  S1 S 0.95063 0.49781 0.60669 1.00000
  S2 S 0.77722 0.39939 0.45607 1.00000
  S3 S 0.41113 0.37358 0.56561 1.00000
  S4 S 0.25209 0.11162 0.53238 1.00000
  S5 S 0.94178 0.29309 0.28479 1.00000
  S6 S 0.97854 0.78260 0.53327 1.00000
  S7 S 0.55502 0.29763 0.19051 1.00000
  S8 S 0.58190 0.71571 0.23198 1.00000
  S9 S 0.22280 0.60060 0.54392 1.00000
  S10 S 0.44588 0.89012 0.38948 1.00000
  S11 S 0.24978 0.88127 0.18158 1.00000
  S12 S 0.37229 0.36095 0.37180 1.00000
  S13 S 0.30325 0.47118 0.18489 1.00000
  S14 S 0.74796 0.88837 0.46763 1.00000
  S15 S 0.06295 0.09247 0.11922 1.00000
  S16 S 0.44496 0.70236 0.80951 1.00000
  S17 S 0.66395 0.83401 0.89026 1.00000
  S18 S 0.05824 0.70688 0.71521 1.00000
  S19 S 0.10943 0.67536 0.91438 1.00000
  S20 S 0.11886 0.27187 0.69141 1.00000
  S21 S 0.70816 0.02078 0.02442 1.00000
  S22 S 0.79228 0.60454 0.02454 1.00000
  S23 S 0.41812 0.28431 0.76802 1.00000
  S24 S 0.93705 0.90750 0.88082 1.00000
  S25 S 0.76160 0.00615 0.26674 1.00000
  S26 S 0.69673 0.52883 0.81510 1.00000
  S27 S 0.33607 0.16598 0.10972 1.00000
  S28 S 0.20768 0.39544 0.97548 1.00000
  S29 S 0.58892 0.62641 0.43438 1.00000
  S30 S 0.72079 0.81468 0.75910 1.00000
  S31 S 0.23840 0.99389 0.73329 1.00000
  S32 S 0.04937 0.50221 0.39331 1.00000
  S33 S 0.27918 0.18531 0.24090 1.00000
  S34 S 0.92856 0.42117 0.87731 1.00000
  S35 S 0.89058 0.32461 0.08561 1.00000
  S36 S 0.55412 0.10987 0.61053 1.00000
  S37 S 0.29181 0.97925 0.97557 1.00000
  S38 S 0.75026 0.11871 0.81840 1.00000
  S39 S 0.07141 0.57885 0.12270 1.00000
  S40 S 0.62765 0.63905 0.62820 1.00000
  S41 S 0.02150 0.21740 0.46672 1.00000
  S42 S 0.88114 0.72815 0.30858 1.00000

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