Sc(US2)3

Alexandria ALEX

Alex-ID: agm005263235 · 空间群: Pnnm (#58)

Alexandria Database API

基础信息

化学式

Sc(US2)3

Alex-ID

agm005263235

元素数

位点数

空间群

Pnnm (#58)

晶系

orthorhombic

体积

822.28

Å³

晶胞参数 a

3.7621

晶胞参数 b

13.3361

晶胞参数 c

16.3895

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

Sc(US2)3

4.00 · 10.0%

12.00 · 30.0%

24.00 · 60.0%

能量与稳定性

凸包上方能量

0.0283

eV/atom

形成能

-1.9561

eV/atom

校正后总能量

-338.0883

原始总能量

-322.1653

电子结构

间接带隙

0.0000

直接带隙

0.0004

费米能级态密度

68.6718

总磁矩

32.9138

μB

其他信息

原型 ID

AB3C6_53_spg58

分解产物

Sc2S3 U2S3

计算时间

2024-10-08 21:48:52

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: agm005263235).

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 agm005263235
data_agm005263235
_cell_length_a     3.76208
_cell_length_b     13.33607
_cell_length_c     16.38951
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       822.28322
_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
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  Sc3 Sc 0.50000 0.00000 0.50000 1.00000
  Sc4 Sc 0.00000 0.50000 0.00000 1.00000
  U1 U 0.50000 0.55000 0.28438 1.00000
  U2 U 0.50000 0.45000 0.71562 1.00000
  U3 U 0.00000 0.95000 0.78438 1.00000
  U4 U 0.00000 0.05000 0.21562 1.00000
  U5 U 0.50000 0.25204 0.90005 1.00000
  U6 U 0.50000 0.74796 0.09995 1.00000
  U7 U 0.00000 0.24796 0.40005 1.00000
  U8 U 0.00000 0.75204 0.59995 1.00000
  U9 U 0.50000 0.67923 0.84973 1.00000
  U10 U 0.50000 0.32077 0.15027 1.00000
  U11 U 0.00000 0.82077 0.34973 1.00000
  U12 U 0.00000 0.17923 0.65027 1.00000
  S1 S 0.50000 0.59368 0.57837 1.00000
  S2 S 0.50000 0.40632 0.42163 1.00000
  S3 S 0.00000 0.90632 0.07837 1.00000
  S4 S 0.00000 0.09368 0.92163 1.00000
  S5 S 0.50000 0.87393 0.89141 1.00000
  S6 S 0.50000 0.12607 0.10859 1.00000
  S7 S 0.00000 0.62607 0.39141 1.00000
  S8 S 0.00000 0.37393 0.60859 1.00000
  S9 S 0.50000 0.89977 0.24633 1.00000
  S10 S 0.50000 0.10023 0.75367 1.00000
  S11 S 0.00000 0.60023 0.74633 1.00000
  S12 S 0.00000 0.39977 0.25367 1.00000
  S13 S 0.50000 0.81026 0.47656 1.00000
  S14 S 0.50000 0.18974 0.52344 1.00000
  S15 S 0.00000 0.68974 0.97656 1.00000
  S16 S 0.00000 0.31026 0.02344 1.00000
  S17 S 0.50000 0.52478 0.10666 1.00000
  S18 S 0.50000 0.47522 0.89334 1.00000
  S19 S 0.00000 0.97522 0.60666 1.00000
  S20 S 0.00000 0.02478 0.39334 1.00000
  S21 S 0.50000 0.81519 0.71301 1.00000
  S22 S 0.50000 0.18481 0.28699 1.00000
  S23 S 0.00000 0.68481 0.21301 1.00000
  S24 S 0.00000 0.31519 0.78699 1.00000

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