TlNi2S3

Alexandria ALEX

Alex-ID: agm002182425 · 空间群: P-3m1 (#164)

Alexandria Database API

基础信息

化学式

TlNi2S3

Alex-ID

agm002182425

元素数

位点数

空间群

P-3m1 (#164)

晶系

trigonal

体积

240.30

Å³

晶胞参数 a

6.1344

晶胞参数 b

6.7256

晶胞参数 c

6.7256

α 角

60.00

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

TlNi2S3

4.00 · 33.3%

2.00 · 16.7%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.7084

eV/atom

校正后总能量

-61.1340

原始总能量

-57.1532

电子结构

间接带隙

0.3879

直接带隙

0.3879

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_26_spg164

分解产物

TlNi2S3

计算时间

2018-06-18 09:29:45

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: agm002182425).

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 agm002182425
data_agm002182425
_cell_length_a     6.13437
_cell_length_b     6.72558
_cell_length_c     6.72558
_cell_angle_alpha  60.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       240.30365
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
  Ni4 Ni 0.00000 0.50000 0.00000 1.00000
  Tl1 Tl 0.37761 0.66667 0.66667 1.00000
  Tl2 Tl 0.62239 0.33333 0.33333 1.00000
  S1 S 0.82053 0.82899 0.34201 1.00000
  S2 S 0.82053 0.34201 0.82899 1.00000
  S3 S 0.82053 0.82899 0.82899 1.00000
  S4 S 0.17947 0.17101 0.17101 1.00000
  S5 S 0.17947 0.17101 0.65799 1.00000
  S6 S 0.17947 0.65799 0.17101 1.00000

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