K3Er5(PS4)6

Alexandria ALEX

Alex-ID: agm017281847 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

K3Er5(PS4)6

Alex-ID

agm017281847

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

2,145.54

Å³

晶胞参数 a

10.3533

晶胞参数 b

10.3572

晶胞参数 c

20.8023

α 角

80.40

β 角

80.52

γ 角

80.14

组成

元素组成（原子分数）

组成信息

化学式

K3Er5(PS4)6

6.00 · 7.9%

10.00 · 13.2%

12.00 · 15.8%

48.00 · 63.2%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.4705

eV/atom

校正后总能量

-427.0335

原始总能量

-395.1874

电子结构

间接带隙

2.3815

直接带隙

2.4081

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A3B5C6D24_4_spg9

分解产物

K3Er5(PS4)6

计算时间

2025-04-02 00:12:05

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: agm017281847).

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 agm017281847
data_agm017281847
_cell_length_a     10.35328
_cell_length_b     10.35721
_cell_length_c     20.80228
_cell_angle_alpha  80.40394
_cell_angle_beta   80.52024
_cell_angle_gamma  80.13649
_cell_volume       2145.54326
_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 0.17302 0.46155 0.78171 1.00000
  K2 K 0.53364 0.82980 0.72454 1.00000
  K3 K 0.83082 0.53261 0.22451 1.00000
  K4 K 0.46068 0.17389 0.28172 1.00000
  K5 K 0.02215 0.45084 0.55030 1.00000
  K6 K 0.45069 0.02262 0.05067 1.00000
  Er1 Er 0.95273 0.04645 0.74949 1.00000
  Er2 Er 0.04581 0.95205 0.24965 1.00000
  Er3 Er 0.71051 0.49732 0.93240 1.00000
  Er4 Er 0.50683 0.29006 0.56656 1.00000
  Er5 Er 0.29052 0.50618 0.06662 1.00000
  Er6 Er 0.49638 0.71076 0.43236 1.00000
  Er7 Er 0.07342 0.82987 0.93354 1.00000
  Er8 Er 0.16997 0.92493 0.56364 1.00000
  Er9 Er 0.92522 0.16975 0.06343 1.00000
  Er10 Er 0.82939 0.07344 0.43339 1.00000
  P1 P 0.33744 0.60668 0.58993 1.00000
  P2 P 0.39210 0.66519 0.90992 1.00000
  P3 P 0.66507 0.39258 0.40982 1.00000
  P4 P 0.60738 0.33746 0.08988 1.00000
  P5 P 0.86264 0.73994 0.83670 1.00000
  P6 P 0.26258 0.13854 0.66113 1.00000
  P7 P 0.13914 0.26152 0.16123 1.00000
  P8 P 0.73870 0.86312 0.33669 1.00000
  P9 P 0.91172 0.16419 0.89596 1.00000
  P10 P 0.83666 0.08665 0.60147 1.00000
  P11 P 0.08669 0.83614 0.10178 1.00000
  P12 P 0.16340 0.91142 0.39635 1.00000
  S1 S 0.05231 0.78230 0.80650 1.00000
  S2 S 0.21591 0.95050 0.69087 1.00000
  S3 S 0.95086 0.21534 0.19072 1.00000
  S4 S 0.78157 0.05257 0.30632 1.00000
  S5 S 0.22992 0.56546 0.93601 1.00000
  S6 S 0.43382 0.77065 0.56363 1.00000
  S7 S 0.77143 0.43371 0.06349 1.00000
  S8 S 0.56514 0.23051 0.43583 1.00000
  S9 S 0.43208 0.46837 0.65361 1.00000
  S10 S 0.53025 0.56847 0.84669 1.00000
  S11 S 0.56858 0.53131 0.34652 1.00000
  S12 S 0.46970 0.43221 0.15353 1.00000
  S13 S 0.33318 0.52604 0.50516 1.00000
  S14 S 0.47300 0.66969 0.99466 1.00000
  S15 S 0.66974 0.47299 0.49460 1.00000
  S16 S 0.52613 0.33351 0.00517 1.00000
  S17 S 0.84274 0.57013 0.80478 1.00000
  S18 S 0.43283 0.15438 0.69323 1.00000
  S19 S 0.15560 0.43138 0.19336 1.00000
  S20 S 0.56850 0.84383 0.30479 1.00000
  S21 S 0.84452 0.69797 0.93916 1.00000
  S22 S 0.30031 0.16112 0.55863 1.00000
  S23 S 0.16167 0.29971 0.05870 1.00000
  S24 S 0.69717 0.84478 0.43913 1.00000
  S25 S 0.79064 0.23318 0.82771 1.00000
  S26 S 0.76953 0.21248 0.66766 1.00000
  S27 S 0.21195 0.76894 0.16842 1.00000
  S28 S 0.23230 0.78967 0.32859 1.00000
  S29 S 0.14895 0.67102 0.62896 1.00000
  S30 S 0.32611 0.85138 0.86996 1.00000
  S31 S 0.85116 0.32636 0.36996 1.00000
  S32 S 0.67159 0.14882 0.12892 1.00000
  S33 S 0.09462 0.26261 0.69031 1.00000
  S34 S 0.74068 0.90894 0.80955 1.00000
  S35 S 0.90738 0.74077 0.30969 1.00000
  S36 S 0.26275 0.09320 0.19060 1.00000
  S37 S 0.95145 0.31779 0.93737 1.00000
  S38 S 0.68328 0.04790 0.56007 1.00000
  S39 S 0.04835 0.68294 0.06022 1.00000
  S40 S 0.31714 0.95160 0.43759 1.00000
  S41 S 0.92743 0.91093 0.64597 1.00000
  S42 S 0.08811 0.07219 0.85240 1.00000
  S43 S 0.07148 0.08760 0.35229 1.00000
  S44 S 0.91076 0.92698 0.14576 1.00000
  S45 S 0.97423 0.15428 0.52463 1.00000
  S46 S 0.84285 0.02792 0.97280 1.00000
  S47 S 0.02726 0.84279 0.47319 1.00000
  S48 S 0.15444 0.97389 0.02494 1.00000

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