Eu(ScS2)2

Alexandria ALEX

Alex-ID: agm075698941 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

Eu(ScS2)2

Alex-ID

agm075698941

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

618.45

Å³

晶胞参数 a

3.8328

晶胞参数 b

11.1305

晶胞参数 c

14.4969

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

Eu(ScS2)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

0.0403

eV/atom

形成能

-2.3367

eV/atom

校正后总能量

-223.2170

原始总能量

-212.6017

电子结构

间接带隙

0.0720

直接带隙

0.0720

费米能级态密度

43.5214

总磁矩

-28.0402

μB

其他信息

原型 ID

AB2C4_599_spg62

分解产物

Eu(ScS2)2

计算时间

2025-01-10 08:30:26

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: agm075698941).

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 agm075698941
data_agm075698941
_cell_length_a     3.83280
_cell_length_b     11.13051
_cell_length_c     14.49686
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       618.45111
_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
  Eu1 Eu 0.75000 0.71652 0.19813 1.00000
  Eu2 Eu 0.25000 0.28348 0.80187 1.00000
  Eu3 Eu 0.25000 0.78348 0.69813 1.00000
  Eu4 Eu 0.75000 0.21652 0.30187 1.00000
  Sc1 Sc 0.25000 0.41429 0.09331 1.00000
  Sc2 Sc 0.75000 0.58571 0.90669 1.00000
  Sc3 Sc 0.75000 0.08571 0.59331 1.00000
  Sc4 Sc 0.25000 0.91429 0.40669 1.00000
  Sc5 Sc 0.25000 0.86537 0.96658 1.00000
  Sc6 Sc 0.75000 0.13463 0.03342 1.00000
  Sc7 Sc 0.75000 0.63463 0.46658 1.00000
  Sc8 Sc 0.25000 0.36537 0.53342 1.00000
  S1 S 0.75000 0.41526 0.42490 1.00000
  S2 S 0.25000 0.58474 0.57510 1.00000
  S3 S 0.25000 0.08474 0.92490 1.00000
  S4 S 0.75000 0.91526 0.07510 1.00000
  S5 S 0.25000 0.54377 0.80214 1.00000
  S6 S 0.75000 0.45623 0.19786 1.00000
  S7 S 0.75000 0.95623 0.30214 1.00000
  S8 S 0.25000 0.04377 0.69786 1.00000
  S9 S 0.25000 0.69345 0.34951 1.00000
  S10 S 0.75000 0.30655 0.65049 1.00000
  S11 S 0.75000 0.80655 0.84951 1.00000
  S12 S 0.25000 0.19345 0.15049 1.00000
  S13 S 0.75000 0.85793 0.53589 1.00000
  S14 S 0.25000 0.14207 0.46411 1.00000
  S15 S 0.25000 0.64207 0.03589 1.00000
  S16 S 0.75000 0.35793 0.96411 1.00000

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