Li4Zn(PS4)2

Alexandria ALEX

Alex-ID: agm005239362 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Li4Zn(PS4)2

Alex-ID

agm005239362

元素数

位点数

120

空间群

P1 (#1)

晶系

triclinic

体积

2,517.08

Å³

晶胞参数 a

9.4787

晶胞参数 b

11.5279

晶胞参数 c

23.0355

α 角

89.99

β 角

90.01

γ 角

90.05

组成

元素组成（原子分数）

组成信息

化学式

Li4Zn(PS4)2

32.00 · 26.7%

8.00 · 6.7%

16.00 · 13.3%

64.00 · 53.3%

能量与稳定性

凸包上方能量

0.0217

eV/atom

形成能

-1.1471

eV/atom

校正后总能量

-559.8301

原始总能量

-517.3687

电子结构

间接带隙

2.6137

直接带隙

2.6137

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4D8_188_spg1

分解产物

LiZnPS4 Li3PS4

计算时间

2024-10-05 23:49:41

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: agm005239362).

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 agm005239362
data_agm005239362
_cell_length_a     9.47874
_cell_length_b     11.52789
_cell_length_c     23.03546
_cell_angle_alpha  89.98845
_cell_angle_beta   90.00658
_cell_angle_gamma  90.04697
_cell_volume       2517.08034
_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
  Li1 Li 0.75081 0.24994 0.99871 1.00000
  Li2 Li 0.75015 0.74794 0.75311 1.00000
  Li3 Li 0.74938 0.25194 0.74982 1.00000
  Li4 Li 0.25320 0.50155 0.87061 1.00000
  Li5 Li 0.24053 0.00104 0.87007 1.00000
  Li6 Li 0.74921 0.26029 0.24997 1.00000
  Li7 Li 0.24633 0.49086 0.37566 1.00000
  Li8 Li 0.25020 0.00575 0.37645 1.00000
  Li9 Li 0.99231 0.75045 0.87734 1.00000
  Li10 Li 0.00087 0.25005 0.87412 1.00000
  Li11 Li 0.49264 0.50247 0.74865 1.00000
  Li12 Li 0.49511 0.00023 0.74930 1.00000
  Li13 Li 0.99065 0.24732 0.37712 1.00000
  Li14 Li 0.50858 0.49876 0.50051 1.00000
  Li15 Li 0.01913 0.24762 0.12623 1.00000
  Li16 Li 0.49933 0.50486 0.25024 1.00000
  Li17 Li 0.00404 0.00010 0.00234 1.00000
  Li18 Li 0.00626 0.49946 0.00053 1.00000
  Li19 Li 0.00114 0.00098 0.74957 1.00000
  Li20 Li 0.00523 0.50167 0.75044 1.00000
  Li21 Li 0.50238 0.74904 0.87600 1.00000
  Li22 Li 0.49713 0.24703 0.87222 1.00000
  Li23 Li 0.98690 0.99855 0.49972 1.00000
  Li24 Li 0.99896 0.50010 0.50248 1.00000
  Li25 Li 0.49280 0.74668 0.62454 1.00000
  Li26 Li 0.50109 0.25177 0.62298 1.00000
  Li27 Li 0.99175 0.99864 0.24802 1.00000
  Li28 Li 0.00696 0.49599 0.24829 1.00000
  Li29 Li 0.50584 0.74950 0.37517 1.00000
  Li30 Li 0.51292 0.25338 0.37727 1.00000
  Li31 Li 0.49893 0.75128 0.12743 1.00000
  Li32 Li 0.48694 0.25325 0.12528 1.00000
  Zn1 Zn 0.00772 0.75013 0.62471 1.00000
  Zn2 Zn 0.00737 0.25128 0.62468 1.00000
  Zn3 Zn 0.98647 0.74752 0.37343 1.00000
  Zn4 Zn 0.50490 0.99927 0.50175 1.00000
  Zn5 Zn 0.99706 0.74874 0.12404 1.00000
  Zn6 Zn 0.49604 0.00037 0.25018 1.00000
  Zn7 Zn 0.50219 0.50016 0.00051 1.00000
  Zn8 Zn 0.50024 0.99862 0.99968 1.00000
  P1 P 0.75350 0.99738 0.87498 1.00000
  P2 P 0.74687 0.49326 0.87543 1.00000
  P3 P 0.75102 0.00531 0.62558 1.00000
  P4 P 0.75373 0.50243 0.62687 1.00000
  P5 P 0.24903 0.75606 0.75056 1.00000
  P6 P 0.25070 0.25424 0.74991 1.00000
  P7 P 0.74439 0.99774 0.37141 1.00000
  P8 P 0.75300 0.50152 0.37593 1.00000
  P9 P 0.24810 0.75094 0.50043 1.00000
  P10 P 0.25057 0.24210 0.49773 1.00000
  P11 P 0.74790 0.00140 0.12201 1.00000
  P12 P 0.75211 0.50313 0.12652 1.00000
  P13 P 0.24599 0.75418 0.25318 1.00000
  P14 P 0.25065 0.24759 0.25117 1.00000
  P15 P 0.25125 0.74447 0.00008 1.00000
  P16 P 0.25165 0.24882 0.99772 1.00000
  S1 S 0.62920 0.89502 0.06943 1.00000
  S2 S 0.63311 0.39466 0.06997 1.00000
  S3 S 0.62756 0.89560 0.82283 1.00000
  S4 S 0.62581 0.39258 0.82114 1.00000
  S5 S 0.13568 0.64333 0.94509 1.00000
  S6 S 0.13424 0.14329 0.94439 1.00000
  S7 S 0.63919 0.89653 0.57102 1.00000
  S8 S 0.64244 0.39879 0.57360 1.00000
  S9 S 0.12952 0.64838 0.69753 1.00000
  S10 S 0.12802 0.14785 0.69736 1.00000
  S11 S 0.63005 0.89127 0.31694 1.00000
  S12 S 0.63427 0.39774 0.32082 1.00000
  S13 S 0.12751 0.64826 0.44337 1.00000
  S14 S 0.12676 0.13817 0.44590 1.00000
  S15 S 0.13075 0.65184 0.19717 1.00000
  S16 S 0.13631 0.13988 0.20031 1.00000
  S17 S 0.86868 0.60155 0.82501 1.00000
  S18 S 0.86615 0.10810 0.82226 1.00000
  S19 S 0.87336 0.61054 0.57468 1.00000
  S20 S 0.86917 0.11219 0.57337 1.00000
  S21 S 0.37099 0.35400 0.69777 1.00000
  S22 S 0.36640 0.85753 0.69804 1.00000
  S23 S 0.86984 0.60680 0.31950 1.00000
  S24 S 0.86272 0.10703 0.32071 1.00000
  S25 S 0.36815 0.35336 0.44730 1.00000
  S26 S 0.36896 0.86220 0.44719 1.00000
  S27 S 0.87043 0.60722 0.07169 1.00000
  S28 S 0.86666 0.11193 0.07258 1.00000
  S29 S 0.37179 0.35333 0.20187 1.00000
  S30 S 0.35867 0.86354 0.19956 1.00000
  S31 S 0.37600 0.35862 0.94516 1.00000
  S32 S 0.36684 0.85924 0.94730 1.00000
  S33 S 0.62560 0.10454 0.92818 1.00000
  S34 S 0.63021 0.60133 0.92906 1.00000
  S35 S 0.63253 0.10637 0.67964 1.00000
  S36 S 0.63790 0.60728 0.68129 1.00000
  S37 S 0.12259 0.85577 0.80441 1.00000
  S38 S 0.13079 0.35823 0.80411 1.00000
  S39 S 0.63430 0.10073 0.42914 1.00000
  S40 S 0.63343 0.60522 0.42686 1.00000
  S41 S 0.12916 0.85801 0.55253 1.00000
  S42 S 0.13894 0.34950 0.55320 1.00000
  S43 S 0.62792 0.10533 0.17859 1.00000
  S44 S 0.63480 0.60543 0.17782 1.00000
  S45 S 0.12340 0.86046 0.30706 1.00000
  S46 S 0.13012 0.34952 0.30607 1.00000
  S47 S 0.13877 0.85044 0.05534 1.00000
  S48 S 0.13977 0.35173 0.05111 1.00000
  S49 S 0.86932 0.89810 0.92887 1.00000
  S50 S 0.87013 0.39087 0.92842 1.00000
  S51 S 0.87031 0.89142 0.67715 1.00000
  S52 S 0.87775 0.39180 0.67932 1.00000
  S53 S 0.36708 0.64682 0.80318 1.00000
  S54 S 0.36333 0.14140 0.80245 1.00000
  S55 S 0.85849 0.88826 0.42473 1.00000
  S56 S 0.87369 0.39837 0.42741 1.00000
  S57 S 0.36033 0.64179 0.54958 1.00000
  S58 S 0.36896 0.13700 0.55169 1.00000
  S59 S 0.86064 0.89023 0.17438 1.00000
  S60 S 0.87094 0.39020 0.17539 1.00000
  S61 S 0.36151 0.64580 0.30465 1.00000
  S62 S 0.37678 0.14041 0.30628 1.00000
  S63 S 0.37203 0.64014 0.05266 1.00000
  S64 S 0.37307 0.14194 0.04991 1.00000

获取直接链接