Er3ZrS20

Alexandria ALEX

Alex-ID: agm008244695 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Er3ZrS20

Alex-ID

agm008244695

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

646.19

Å³

晶胞参数 a

3.8577

晶胞参数 b

8.1693

晶胞参数 c

21.3398

α 角

89.89

β 角

90.88

γ 角

106.06

组成

元素组成（原子分数）

组成信息

化学式

Er3ZrS20

3.00 · 12.5%

1.00 · 4.2%

20.00 · 83.3%

能量与稳定性

凸包上方能量

0.0898

eV/atom

形成能

-1.2458

eV/atom

校正后总能量

-134.6854

原始总能量

-121.4162

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

10.1140

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C20_6_spg1

分解产物

ZrS3 ErS18 Er2S3

计算时间

2024-12-20 08:37:14.216372

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: agm008244695).

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

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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 agm008244695
data_agm008244695
_cell_length_a     3.85773
_cell_length_b     8.16925
_cell_length_c     21.33984
_cell_angle_alpha  89.89497
_cell_angle_beta   90.87853
_cell_angle_gamma  106.06130
_cell_volume       646.19168
_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
  Er1 Er 0.75692 0.41181 0.48641 1.00000
  Er2 Er 0.92465 0.63251 0.22821 1.00000
  Er3 Er 0.52370 0.67894 0.76068 1.00000
  Zr1 Zr 0.62450 0.28099 0.01005 1.00000
  S1 S 0.99523 0.07626 0.04828 1.00000
  S2 S 0.13405 0.19550 0.52483 1.00000
  S3 S 0.50792 0.78910 0.16210 1.00000
  S4 S 0.15403 0.89325 0.71992 1.00000
  S5 S 0.03089 0.11439 0.95043 1.00000
  S6 S 0.14647 0.23054 0.42760 1.00000
  S7 S 0.56098 0.86264 0.25660 1.00000
  S8 S 0.13948 0.86367 0.81757 1.00000
  S9 S 0.29324 0.38091 0.25820 1.00000
  S10 S 0.90305 0.41225 0.76452 1.00000
  S11 S 0.22715 0.52490 0.00715 1.00000
  S12 S 0.40645 0.67926 0.49167 1.00000
  S13 S 0.66310 0.41098 0.12171 1.00000
  S14 S 0.48393 0.61910 0.63268 1.00000
  S15 S 0.34666 0.23581 0.18205 1.00000
  S16 S 0.78267 0.45742 0.61718 1.00000
  S17 S 0.92049 0.51660 0.92332 1.00000
  S18 S 0.38012 0.73464 0.39804 1.00000
  S19 S 0.91392 0.58567 0.36330 1.00000
  S20 S 0.18041 0.41290 0.84752 1.00000

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