Gd10S19

Alexandria ALEX

Alex-ID: agm005260331 · 空间群: P4_2/n (#86)

Alexandria Database API

基础信息

化学式

Gd10S19

Alex-ID

agm005260331

元素数

位点数

空间群

P4_2/n (#86)

晶系

tetragonal

体积

1,220.50

Å³

晶胞参数 a

8.7572

晶胞参数 b

8.7572

晶胞参数 c

15.9152

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

Gd10S19

20.00 · 34.5%

38.00 · 65.5%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.2413

eV/atom

校正后总能量

-568.4591

原始总能量

-543.2476

电子结构

间接带隙

0.4928

直接带隙

0.4928

费米能级态密度

-0.1666

总磁矩

27.9405

μB

其他信息

原型 ID

A10B19_0_spg86

分解产物

Gd10S19

计算时间

2023-01-01 22:41:51.969682

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: agm005260331).

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 agm005260331
data_agm005260331
_cell_length_a     8.75715
_cell_length_b     8.75715
_cell_length_c     15.91516
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1220.49760
_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
  Gd1 Gd 0.55433 0.85405 0.39686 1.00000
  Gd2 Gd 0.25000 0.75000 0.11487 1.00000
  Gd3 Gd 0.15178 0.04155 0.37865 1.00000
  Gd4 Gd 0.05433 0.35405 0.60314 1.00000
  Gd5 Gd 0.95845 0.65178 0.87865 1.00000
  Gd6 Gd 0.34822 0.45845 0.37865 1.00000
  Gd7 Gd 0.84822 0.95845 0.62135 1.00000
  Gd8 Gd 0.75000 0.25000 0.38513 1.00000
  Gd9 Gd 0.65178 0.54155 0.62135 1.00000
  Gd10 Gd 0.44567 0.14595 0.60314 1.00000
  Gd11 Gd 0.45845 0.15178 0.12135 1.00000
  Gd12 Gd 0.25000 0.75000 0.61487 1.00000
  Gd13 Gd 0.75000 0.25000 0.88513 1.00000
  Gd14 Gd 0.54155 0.84822 0.87865 1.00000
  Gd15 Gd 0.04155 0.34822 0.12135 1.00000
  Gd16 Gd 0.85405 0.94567 0.10314 1.00000
  Gd17 Gd 0.64595 0.55433 0.10314 1.00000
  Gd18 Gd 0.94567 0.64595 0.39686 1.00000
  Gd19 Gd 0.14595 0.05433 0.89686 1.00000
  Gd20 Gd 0.35405 0.44567 0.89686 1.00000
  S1 S 0.54851 0.84829 0.57303 1.00000
  S2 S 0.94630 0.64861 0.06230 1.00000
  S3 S 0.84829 0.95149 0.92697 1.00000
  S4 S 0.04851 0.34829 0.42697 1.00000
  S5 S 0.11329 0.57342 0.25016 1.00000
  S6 S 0.85139 0.94630 0.43770 1.00000
  S7 S 0.38671 0.92658 0.25016 1.00000
  S8 S 0.25000 0.75000 0.93479 1.00000
  S9 S 0.14861 0.05370 0.56230 1.00000
  S10 S 0.57342 0.38671 0.24984 1.00000
  S11 S 0.92658 0.11329 0.24984 1.00000
  S12 S 0.64861 0.55370 0.43770 1.00000
  S13 S 0.69351 0.03001 0.25061 1.00000
  S14 S 0.34829 0.45149 0.07303 1.00000
  S15 S 0.53001 0.30649 0.75061 1.00000
  S16 S 0.19351 0.53001 0.74939 1.00000
  S17 S 0.80649 0.46999 0.25061 1.00000
  S18 S 0.05370 0.35139 0.93770 1.00000
  S19 S 0.03001 0.80649 0.24939 1.00000
  S20 S 0.35139 0.44630 0.56230 1.00000
  S21 S 0.55370 0.85139 0.06230 1.00000
  S22 S 0.44630 0.14861 0.93770 1.00000
  S23 S 0.15171 0.04851 0.07303 1.00000
  S24 S 0.65171 0.54851 0.92697 1.00000
  S25 S 0.30649 0.96999 0.74939 1.00000
  S26 S 0.75000 0.75000 0.75000 1.00000
  S27 S 0.75000 0.25000 0.56521 1.00000
  S28 S 0.75000 0.25000 0.06521 1.00000
  S29 S 0.61329 0.07342 0.74984 1.00000
  S30 S 0.95149 0.65171 0.57303 1.00000
  S31 S 0.88671 0.42658 0.74984 1.00000
  S32 S 0.42658 0.61329 0.75016 1.00000
  S33 S 0.07342 0.88671 0.75016 1.00000
  S34 S 0.46999 0.69351 0.24939 1.00000
  S35 S 0.96999 0.19351 0.75061 1.00000
  S36 S 0.25000 0.75000 0.43479 1.00000
  S37 S 0.45149 0.15171 0.42697 1.00000
  S38 S 0.25000 0.25000 0.25000 1.00000

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