TbS5

Alexandria ALEX

Alex-ID: agm031880848 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

TbS5

Alex-ID

agm031880848

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

618.28

Å³

晶胞参数 a

6.9233

晶胞参数 b

8.2654

晶胞参数 c

12.6406

α 角

73.01

β 角

74.03

γ 角

65.22

组成

元素组成（原子分数）

组成信息

化学式

TbS5

4.00 · 16.7%

20.00 · 83.3%

能量与稳定性

凸包上方能量

0.1433

eV/atom

形成能

-1.2098

eV/atom

校正后总能量

-130.1132

原始总能量

-116.8440

电子结构

间接带隙

0.0000

直接带隙

0.0848

费米能级态密度

4.6594

总磁矩

0.0000

μB

其他信息

原型 ID

AB5_1907_spg15

分解产物

Tb10S19 TbS18

计算时间

2025-03-02 04:51:13

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: agm031880848).

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 agm031880848
data_agm031880848
_cell_length_a     6.92331
_cell_length_b     8.26544
_cell_length_c     12.64062
_cell_angle_alpha  73.01242
_cell_angle_beta   74.02815
_cell_angle_gamma  65.21528
_cell_volume       618.27996
_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
  Tb1 Tb 0.82270 0.75934 0.96272 1.00000
  Tb2 Tb 0.17730 0.24066 0.03728 1.00000
  Tb3 Tb 0.95510 0.25931 0.46251 1.00000
  Tb4 Tb 0.04490 0.74069 0.53749 1.00000
  S1 S 0.87947 0.15581 0.70187 1.00000
  S2 S 0.19952 0.72715 0.05396 1.00000
  S3 S 0.80048 0.27285 0.94604 1.00000
  S4 S 0.12053 0.84419 0.29813 1.00000
  S5 S 0.76141 0.65475 0.20212 1.00000
  S6 S 0.51899 0.22712 0.55379 1.00000
  S7 S 0.48101 0.77288 0.44621 1.00000
  S8 S 0.23859 0.34525 0.79788 1.00000
  S9 S 0.25284 0.56879 0.93828 1.00000
  S10 S 0.36654 0.90074 0.97282 1.00000
  S11 S 0.74716 0.43121 0.06172 1.00000
  S12 S 0.63346 0.09926 0.02718 1.00000
  S13 S 0.02990 0.43352 0.22915 1.00000
  S14 S 0.19357 0.06612 0.27065 1.00000
  S15 S 0.25950 0.40070 0.47289 1.00000
  S16 S 0.74039 0.06853 0.43822 1.00000
  S17 S 0.74050 0.59930 0.52711 1.00000
  S18 S 0.25961 0.93147 0.56178 1.00000
  S19 S 0.97010 0.56648 0.77085 1.00000
  S20 S 0.80643 0.93388 0.72935 1.00000

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