Ac(YS2)2

Alexandria ALEX

Alex-ID: agm014700895 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

Ac(YS2)2

Alex-ID

agm014700895

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

690.17

Å³

晶胞参数 a

3.9795

晶胞参数 b

11.9756

晶胞参数 c

14.4822

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ac(YS2)2

4.00 · 14.3%

8.00 · 28.6%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.0166

eV/atom

形成能

-2.4856

eV/atom

校正后总能量

-203.7730

原始总能量

-193.1576

电子结构

间接带隙

0.0000

直接带隙

0.0241

费米能级态密度

9.7292

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4_7_spg62

分解产物

AcYS3 Ac2S3 Y5S6

计算时间

2024-11-13 19:11:45.551132

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: agm014700895).

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 agm014700895
data_agm014700895
_cell_length_a     3.97946
_cell_length_b     11.97557
_cell_length_c     14.48224
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       690.17036
_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
  Ac1 Ac 0.75000 0.75847 0.33434 1.00000
  Ac2 Ac 0.25000 0.24153 0.66566 1.00000
  Ac3 Ac 0.75000 0.25847 0.16566 1.00000
  Ac4 Ac 0.25000 0.74153 0.83434 1.00000
  Y1 Y 0.25000 0.06937 0.89234 1.00000
  Y2 Y 0.75000 0.93063 0.10766 1.00000
  Y3 Y 0.25000 0.56937 0.60766 1.00000
  Y4 Y 0.75000 0.43063 0.39234 1.00000
  Y5 Y 0.75000 0.41767 0.90198 1.00000
  Y6 Y 0.25000 0.58233 0.09802 1.00000
  Y7 Y 0.75000 0.91767 0.59802 1.00000
  Y8 Y 0.25000 0.08233 0.40198 1.00000
  S1 S 0.25000 0.08912 0.07981 1.00000
  S2 S 0.75000 0.91088 0.92019 1.00000
  S3 S 0.25000 0.58912 0.42019 1.00000
  S4 S 0.75000 0.41088 0.57981 1.00000
  S5 S 0.25000 0.97706 0.71726 1.00000
  S6 S 0.75000 0.02294 0.28274 1.00000
  S7 S 0.25000 0.47706 0.78274 1.00000
  S8 S 0.75000 0.52294 0.21726 1.00000
  S9 S 0.25000 0.36783 0.02901 1.00000
  S10 S 0.75000 0.63217 0.97099 1.00000
  S11 S 0.25000 0.86783 0.47099 1.00000
  S12 S 0.75000 0.13217 0.52901 1.00000
  S13 S 0.75000 0.20694 0.82401 1.00000
  S14 S 0.25000 0.79306 0.17599 1.00000
  S15 S 0.75000 0.70694 0.67599 1.00000
  S16 S 0.25000 0.29306 0.32401 1.00000

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