K7Hf2(P2S7)3

Alexandria ALEX

Alex-ID: agm009693335 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

K7Hf2(P2S7)3

Alex-ID

agm009693335

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

1,989.71

Å³

晶胞参数 a

11.3146

晶胞参数 b

11.7959

晶胞参数 c

15.6050

α 角

85.14

β 角

73.93

γ 角

85.00

组成

元素组成（原子分数）

组成信息

化学式

K7Hf2(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

0.0076

eV/atom

形成能

-1.2686

eV/atom

校正后总能量

-384.8575

原始总能量

-356.9922

电子结构

间接带隙

1.8225

直接带隙

1.8225

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

K2PS3 KPS3 K3P4S9 KHfPS5

计算时间

2025-03-04 20:34:37.826904

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: agm009693335).

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 agm009693335
data_agm009693335
_cell_length_a     11.31455
_cell_length_b     11.79586
_cell_length_c     15.60502
_cell_angle_alpha  85.14271
_cell_angle_beta   73.92833
_cell_angle_gamma  84.99743
_cell_volume       1989.70733
_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 0.51795 0.98327 0.17855 1.00000
  K2 K 0.42648 0.84505 0.59184 1.00000
  K3 K 0.05283 0.16925 0.91028 1.00000
  K4 K 0.60394 0.27808 0.98779 1.00000
  K5 K 0.97374 0.01181 0.66327 1.00000
  K6 K 0.27128 0.53817 0.76056 1.00000
  K7 K 0.57351 0.15495 0.40812 1.00000
  K8 K 0.72878 0.46188 0.23943 1.00000
  K9 K 0.70132 0.33554 0.66352 1.00000
  K10 K 0.39604 0.72199 0.01223 1.00000
  K11 K 0.94694 0.83061 0.08979 1.00000
  K12 K 0.02632 0.98813 0.33670 1.00000
  K13 K 0.48206 0.01677 0.82144 1.00000
  K14 K 0.29874 0.66439 0.33648 1.00000
  Hf1 Hf 0.20782 0.34731 0.50033 1.00000
  Hf2 Hf 0.16412 0.29132 0.16120 1.00000
  Hf3 Hf 0.83589 0.70869 0.83882 1.00000
  Hf4 Hf 0.79216 0.65266 0.49965 1.00000
  P1 P 0.60016 0.68944 0.74949 1.00000
  P2 P 0.22428 0.02106 0.08525 1.00000
  P3 P 0.42578 0.23676 0.65057 1.00000
  P4 P 0.91331 0.49345 0.97669 1.00000
  P5 P 0.39985 0.31059 0.25052 1.00000
  P6 P 0.03539 0.63970 0.58961 1.00000
  P7 P 0.74394 0.84627 0.35295 1.00000
  P8 P 0.96457 0.36025 0.41040 1.00000
  P9 P 0.08673 0.50657 0.02332 1.00000
  P10 P 0.57423 0.76324 0.34940 1.00000
  P11 P 0.25607 0.15372 0.64703 1.00000
  P12 P 0.77573 0.97896 0.91476 1.00000
  S1 S 0.88852 0.54087 0.61729 1.00000
  S2 S 0.79463 0.45260 0.43702 1.00000
  S3 S 0.41882 0.36984 0.55689 1.00000
  S4 S 0.28182 0.13114 0.51256 1.00000
  S5 S 0.96264 0.26315 0.30661 1.00000
  S6 S 0.00597 0.73825 0.48083 1.00000
  S7 S 0.57279 0.24230 0.20485 1.00000
  S8 S 0.59481 0.71298 0.22573 1.00000
  S9 S 0.20531 0.54735 0.56301 1.00000
  S10 S 0.42892 0.87735 0.38901 1.00000
  S11 S 0.25476 0.89508 0.17594 1.00000
  S12 S 0.40291 0.38931 0.36536 1.00000
  S13 S 0.34819 0.41598 0.15207 1.00000
  S14 S 0.71821 0.86886 0.48742 1.00000
  S15 S 0.05796 0.11518 0.13996 1.00000
  S16 S 0.42722 0.75774 0.79516 1.00000
  S17 S 0.65596 0.84910 0.93548 1.00000
  S18 S 0.03732 0.73681 0.69339 1.00000
  S19 S 0.15504 0.65381 0.97053 1.00000
  S20 S 0.12044 0.28242 0.67449 1.00000
  S21 S 0.77970 0.04346 0.02876 1.00000
  S22 S 0.79909 0.63827 0.00868 1.00000
  S23 S 0.40526 0.28704 0.77423 1.00000
  S24 S 0.94205 0.88484 0.86005 1.00000
  S25 S 0.77279 0.98665 0.27231 1.00000
  S26 S 0.65183 0.58402 0.84792 1.00000
  S27 S 0.34405 0.15091 0.06456 1.00000
  S28 S 0.20093 0.36173 0.99133 1.00000
  S29 S 0.58114 0.63018 0.44309 1.00000
  S30 S 0.74000 0.79937 0.71080 1.00000
  S31 S 0.22728 0.01333 0.72766 1.00000
  S32 S 0.11138 0.45914 0.38274 1.00000
  S33 S 0.25997 0.20069 0.28924 1.00000
  S34 S 0.97079 0.51772 0.83937 1.00000
  S35 S 0.84499 0.34622 0.02951 1.00000
  S36 S 0.57111 0.12267 0.61094 1.00000
  S37 S 0.22029 0.95657 0.97125 1.00000
  S38 S 0.74526 0.10492 0.82405 1.00000
  S39 S 0.02926 0.48231 0.16066 1.00000
  S40 S 0.59708 0.61074 0.63464 1.00000
  S41 S 0.99402 0.26169 0.51916 1.00000
  S42 S 0.87955 0.71753 0.32549 1.00000

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