Dy3ZrS20

Alexandria ALEX

Alex-ID: agm008244242 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Dy3ZrS20

Alex-ID

agm008244242

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

658.62

Å³

晶胞参数 a

3.8267

晶胞参数 b

8.2469

晶胞参数 c

21.7558

α 角

88.00

β 角

88.28

γ 角

73.75

组成

元素组成（原子分数）

组成信息

化学式

Dy3ZrS20

3.00 · 12.5%

1.00 · 4.2%

20.00 · 83.3%

能量与稳定性

凸包上方能量

0.0913

eV/atom

形成能

-1.2456

eV/atom

校正后总能量

-134.8032

原始总能量

-121.5340

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

8.9234

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C20_4_spg1

分解产物

Dy10S19 DyS9 ZrS11

计算时间

2025-01-29 15:43:31

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: agm008244242).

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 agm008244242
data_agm008244242
_cell_length_a     3.82671
_cell_length_b     8.24691
_cell_length_c     21.75581
_cell_angle_alpha  88.00135
_cell_angle_beta   88.27858
_cell_angle_gamma  73.75332
_cell_volume       658.61550
_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
  Dy1 Dy 0.24857 0.43824 0.48409 1.00000
  Dy2 Dy 0.07005 0.63838 0.23021 1.00000
  Dy3 Dy 0.45483 0.68358 0.75887 1.00000
  Zr1 Zr 0.26456 0.26518 0.00938 1.00000
  S1 S 0.89370 0.05403 0.04773 1.00000
  S2 S 0.86410 0.23411 0.53599 1.00000
  S3 S 0.48583 0.79826 0.16222 1.00000
  S4 S 0.82944 0.90405 0.72335 1.00000
  S5 S 0.86193 0.10208 0.95230 1.00000
  S6 S 0.88246 0.23139 0.44008 1.00000
  S7 S 0.42970 0.86752 0.25516 1.00000
  S8 S 0.83855 0.85515 0.81897 1.00000
  S9 S 0.71976 0.38056 0.25322 1.00000
  S10 S 0.11778 0.41130 0.75825 1.00000
  S11 S 0.58550 0.49303 0.03692 1.00000
  S12 S 0.62087 0.71769 0.48456 1.00000
  S13 S 0.33937 0.40249 0.11745 1.00000
  S14 S 0.50326 0.65915 0.63056 1.00000
  S15 S 0.68079 0.23990 0.17807 1.00000
  S16 S 0.20255 0.50313 0.61291 1.00000
  S17 S 0.13938 0.46927 0.91134 1.00000
  S18 S 0.72817 0.78370 0.39632 1.00000
  S19 S 0.04827 0.57003 0.35856 1.00000
  S20 S 0.19058 0.29779 0.84351 1.00000

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