Li10Zn(PS4)4

Alexandria ALEX

Alex-ID: agm005245214 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Li10Zn(PS4)4

Alex-ID

agm005245214

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

636.17

Å³

晶胞参数 a

6.1801

晶胞参数 b

10.2167

晶胞参数 c

10.2697

α 角

78.84

β 角

89.74

γ 角

89.91

组成

元素组成（原子分数）

组成信息

化学式

Li10Zn(PS4)4

10.00 · 32.3%

1.00 · 3.2%

4.00 · 12.9%

16.00 · 51.6%

能量与稳定性

凸包上方能量

0.0226

eV/atom

形成能

-1.2050

eV/atom

校正后总能量

-145.4498

原始总能量

-134.8344

电子结构

间接带隙

2.5449

直接带隙

2.5621

费米能级态密度

0.0000

总磁矩

0.0001

μB

其他信息

原型 ID

AB4C10D16_10_spg1

分解产物

LiZnPS4 Li3PS4

计算时间

2023-05-15 09:43:06.022609

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: agm005245214).

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 agm005245214
data_agm005245214
_cell_length_a     6.18011
_cell_length_b     10.21666
_cell_length_c     10.26972
_cell_angle_alpha  78.84402
_cell_angle_beta   89.73576
_cell_angle_gamma  89.90568
_cell_volume       636.17060
_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 0.00594 0.53564 0.22114 1.00000
  Li2 Li 0.49598 0.21331 0.53325 1.00000
  Li3 Li 0.49843 0.72009 0.02881 1.00000
  Li4 Li 0.49236 0.97887 0.26687 1.00000
  Li5 Li 0.49842 0.46285 0.79446 1.00000
  Li6 Li 0.99616 0.78105 0.45580 1.00000
  Li7 Li 0.99592 0.27046 0.97242 1.00000
  Li8 Li 0.48985 0.57116 0.43059 1.00000
  Li9 Li 0.99361 0.17038 0.31676 1.00000
  Li10 Li 0.98841 0.67451 0.82344 1.00000
  Zn1 Zn 0.99454 0.03356 0.73026 1.00000
  P1 P 0.00351 0.40698 0.59963 1.00000
  P2 P 0.00763 0.90731 0.08085 1.00000
  P3 P 0.48551 0.84062 0.65481 1.00000
  P4 P 0.49785 0.34724 0.16481 1.00000
  S1 S 0.89096 0.55102 0.44749 1.00000
  S2 S 0.86555 0.05519 0.93696 1.00000
  S3 S 0.33496 0.40038 0.60408 1.00000
  S4 S 0.33335 0.91768 0.07528 1.00000
  S5 S 0.89209 0.22295 0.56272 1.00000
  S6 S 0.89607 0.72544 0.04936 1.00000
  S7 S 0.37705 0.01885 0.69563 1.00000
  S8 S 0.39836 0.52881 0.20565 1.00000
  S9 S 0.82780 0.85412 0.64756 1.00000
  S10 S 0.83291 0.34881 0.15660 1.00000
  S11 S 0.39310 0.19439 0.31498 1.00000
  S12 S 0.39140 0.68915 0.80457 1.00000
  S13 S 0.39251 0.80531 0.47328 1.00000
  S14 S 0.38238 0.31272 0.99086 1.00000
  S15 S 0.88720 0.94414 0.25925 1.00000
  S16 S 0.89066 0.44133 0.77752 1.00000

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