Dy2Y4S9

Alexandria ALEX

Alex-ID: agm005641539 · 空间群: P-3c1 (#165)

Alexandria Database API

基础信息

化学式

Dy2Y4S9

Alex-ID

agm005641539

元素数

位点数

空间群

P-3c1 (#165)

晶系

trigonal

体积

768.21

Å³

晶胞参数 a

6.9168

晶胞参数 b

6.9164

晶胞参数 c

18.5430

α 角

90.00

β 角

90.00

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Dy2Y4S9

4.00 · 13.3%

8.00 · 26.7%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0265

eV/atom

形成能

-2.4627

eV/atom

校正后总能量

-218.2938

原始总能量

-206.3515

电子结构

间接带隙

2.4600

直接带隙

2.6848

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B4C9_0_spg9

分解产物

Dy2S3 Y2S3

计算时间

2023-06-17 00:55:47.961456

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: agm005641539).

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 agm005641539
data_agm005641539
_cell_length_a     6.91680
_cell_length_b     6.91637
_cell_length_c     18.54296
_cell_angle_alpha  89.99732
_cell_angle_beta   89.99825
_cell_angle_gamma  59.99757
_cell_volume       768.21477
_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 0.99979 0.00000 0.35039 1.00000
  Dy2 Dy 0.99979 0.00002 0.14958 1.00000
  Dy3 Dy 0.00021 1.00000 0.64961 1.00000
  Dy4 Dy 0.00021 0.99998 0.85042 1.00000
  Y1 Y 0.33337 0.33335 0.98298 1.00000
  Y2 Y 0.33329 0.33336 0.48301 1.00000
  Y3 Y 0.66663 0.66665 0.01702 1.00000
  Y4 Y 0.33307 0.33336 0.18385 1.00000
  Y5 Y 0.66671 0.66664 0.51699 1.00000
  Y6 Y 0.66643 0.66665 0.31615 1.00000
  Y7 Y 0.33357 0.33335 0.68385 1.00000
  Y8 Y 0.66693 0.66664 0.81615 1.00000
  S1 S 0.00033 0.30021 0.75003 1.00000
  S2 S 0.30052 0.69975 0.75000 1.00000
  S3 S 0.70000 0.00003 0.75002 1.00000
  S4 S 0.99967 0.69979 0.24997 1.00000
  S5 S 0.69948 0.30025 0.25000 1.00000
  S6 S 0.30000 0.99997 0.24998 1.00000
  S7 S 0.66685 0.96758 0.41657 1.00000
  S8 S 0.96751 0.36536 0.41660 1.00000
  S9 S 0.36524 0.66715 0.41663 1.00000
  S10 S 0.63443 0.03247 0.08341 1.00000
  S11 S 0.33285 0.63462 0.08340 1.00000
  S12 S 0.03244 0.33284 0.08336 1.00000
  S13 S 0.33315 0.03242 0.58343 1.00000
  S14 S 0.03249 0.63464 0.58340 1.00000
  S15 S 0.63476 0.33285 0.58337 1.00000
  S16 S 0.36557 0.96753 0.91659 1.00000
  S17 S 0.66715 0.36538 0.91660 1.00000
  S18 S 0.96756 0.66716 0.91664 1.00000

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