La9Pu3Si8(S8I)4

Alexandria ALEX

Alex-ID: agm010656973 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

La9Pu3Si8(S8I)4

Alex-ID

agm010656973

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

1,389.33

Å³

晶胞参数 a

9.0096

晶胞参数 b

13.3401

晶胞参数 c

13.5273

α 角

115.53

β 角

80.61

γ 角

108.67

组成

元素组成（原子分数）

组成信息

化学式

La9Pu3Si8(S8I)4

9.00 · 16.1%

3.00 · 5.4%

8.00 · 14.3%

32.00 · 57.1%

4.00 · 7.1%

能量与稳定性

凸包上方能量

0.0236

eV/atom

形成能

-1.8230

eV/atom

校正后总能量

-371.0914

原始总能量

-349.8607

电子结构

间接带隙

0.0000

直接带隙

0.0015

费米能级态密度

32.0356

总磁矩

5.0025

μB

其他信息

原型 ID

A3B4C8D9E32_0_spg1

分解产物

La3Si2S8I Pu2S3 LaI3 SiS2

计算时间

2025-01-19 14:21:15

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: agm010656973).

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 agm010656973
data_agm010656973
_cell_length_a     9.00959
_cell_length_b     13.34013
_cell_length_c     13.52733
_cell_angle_alpha  115.52595
_cell_angle_beta   80.60586
_cell_angle_gamma  108.66923
_cell_volume       1389.33406
_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
  La1 La 0.39528 0.99856 0.68002 1.00000
  La2 La 0.26845 0.87162 0.05194 1.00000
  La3 La 0.76761 0.37157 0.55146 1.00000
  La4 La 0.10509 0.49891 0.81893 1.00000
  La5 La 0.60315 0.99906 0.31922 1.00000
  La6 La 0.33076 0.33054 0.08127 1.00000
  La7 La 0.82615 0.82967 0.57746 1.00000
  La8 La 0.67225 0.67060 0.92102 1.00000
  La9 La 0.17021 0.16913 0.42091 1.00000
  Pu1 Pu 0.72675 0.12873 0.95053 1.00000
  Pu2 Pu 0.22290 0.62686 0.44778 1.00000
  Pu3 Pu 0.90196 0.49840 0.17655 1.00000
  Si1 Si 0.29382 0.61485 0.08499 1.00000
  Si2 Si 0.79250 0.11480 0.58495 1.00000
  Si3 Si 0.99390 0.67313 0.70341 1.00000
  Si4 Si 0.49735 0.17520 0.20454 1.00000
  Si5 Si 0.70806 0.38476 0.91909 1.00000
  Si6 Si 0.20408 0.88168 0.41486 1.00000
  Si7 Si 0.00539 0.32821 0.29415 1.00000
  Si8 Si 0.50693 0.82793 0.79472 1.00000
  S1 S 0.24254 0.54777 0.20715 1.00000
  S2 S 0.74661 0.04920 0.70777 1.00000
  S3 S 0.61129 0.30614 0.14626 1.00000
  S4 S 0.10352 0.80211 0.64188 1.00000
  S5 S 0.75487 0.45253 0.79713 1.00000
  S6 S 0.25326 0.95188 0.29453 1.00000
  S7 S 0.39733 0.69643 0.85378 1.00000
  S8 S 0.89657 0.19640 0.35292 1.00000
  S9 S 0.08551 0.64756 0.06427 1.00000
  S10 S 0.58559 0.14853 0.56356 1.00000
  S11 S 0.09616 0.53307 0.61554 1.00000
  S12 S 0.59817 0.03415 0.11685 1.00000
  S13 S 0.91324 0.34822 0.93836 1.00000
  S14 S 0.40915 0.84541 0.43436 1.00000
  S15 S 0.90465 0.46922 0.37924 1.00000
  S16 S 0.40747 0.96958 0.88305 1.00000
  S17 S 0.34649 0.48266 0.93745 1.00000
  S18 S 0.84178 0.98153 0.43664 1.00000
  S19 S 0.75349 0.61691 0.66559 1.00000
  S20 S 0.25771 0.11919 0.16421 1.00000
  S21 S 0.66096 0.51770 0.06821 1.00000
  S22 S 0.15499 0.01589 0.56232 1.00000
  S23 S 0.24481 0.38885 0.33658 1.00000
  S24 S 0.74653 0.88882 0.83616 1.00000
  S25 S 0.47929 0.76983 0.12020 1.00000
  S26 S 0.97808 0.26971 0.61944 1.00000
  S27 S 0.01754 0.72504 0.87310 1.00000
  S28 S 0.51569 0.22481 0.37448 1.00000
  S29 S 0.52358 0.22913 0.88294 1.00000
  S30 S 0.01853 0.72618 0.37793 1.00000
  S31 S 0.98322 0.27681 0.12410 1.00000
  S32 S 0.48107 0.77432 0.62487 1.00000
  I1 I 0.38060 0.38058 0.63228 1.00000
  I2 I 0.88277 0.88224 0.13113 1.00000
  I3 I 0.61572 0.61774 0.36861 1.00000
  I4 I 0.11863 0.11959 0.86927 1.00000

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