Tb7NiS5

Alexandria ALEX

Alex-ID: agm006080337 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

Tb7NiS5

Alex-ID

agm006080337

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

587.68

Å³

晶胞参数 a

3.8533

晶胞参数 b

6.7547

晶胞参数 c

23.5667

α 角

90.00

β 角

90.00

γ 角

106.65

组成

元素组成（原子分数）

组成信息

化学式

Tb7NiS5

14.00 · 53.8%

2.00 · 7.7%

10.00 · 38.5%

能量与稳定性

凸包上方能量

0.0095

eV/atom

形成能

-1.8632

eV/atom

校正后总能量

-166.1373

原始总能量

-159.5027

电子结构

间接带隙

0.0000

直接带隙

0.0034

费米能级态密度

14.6586

总磁矩

-0.0001

μB

其他信息

原型 ID

AB5C7_8_spg8

分解产物

Tb6S5 TbNi

计算时间

2023-08-09 14:20:01.387243

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: agm006080337).

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 agm006080337
data_agm006080337
_cell_length_a     3.85327
_cell_length_b     6.75471
_cell_length_c     23.56668
_cell_angle_alpha  89.99731
_cell_angle_beta   89.99994
_cell_angle_gamma  106.64593
_cell_volume       587.68136
_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 0.45787 0.91530 0.25000 1.00000
  Tb2 Tb 0.54269 0.08580 0.75000 1.00000
  Tb3 Tb 0.63870 0.27650 0.03688 1.00000
  Tb4 Tb 0.36193 0.72479 0.96312 1.00000
  Tb5 Tb 0.36185 0.72464 0.53688 1.00000
  Tb6 Tb 0.63867 0.27643 0.46312 1.00000
  Tb7 Tb 0.19580 0.39152 0.17839 1.00000
  Tb8 Tb 0.80480 0.60967 0.82161 1.00000
  Tb9 Tb 0.80472 0.60951 0.67839 1.00000
  Tb10 Tb 0.19581 0.39155 0.32161 1.00000
  Tb11 Tb 0.91318 0.82559 0.10927 1.00000
  Tb12 Tb 0.08744 0.17567 0.89073 1.00000
  Tb13 Tb 0.08734 0.17546 0.60925 1.00000
  Tb14 Tb 0.91318 0.82560 0.39074 1.00000
  Ni1 Ni 0.80344 0.60628 0.24998 1.00000
  Ni2 Ni 0.19711 0.39472 0.75003 1.00000
  S1 S 0.00031 0.00064 0.00001 1.00000
  S2 S 0.72382 0.44873 0.92909 1.00000
  S3 S 0.27681 0.55254 0.07092 1.00000
  S4 S 0.55243 0.10375 0.35708 1.00000
  S5 S 0.44810 0.89732 0.64291 1.00000
  S6 S 0.00026 0.00053 0.49999 1.00000
  S7 S 0.27679 0.55250 0.42907 1.00000
  S8 S 0.72374 0.44857 0.57092 1.00000
  S9 S 0.44818 0.89749 0.85709 1.00000
  S10 S 0.55243 0.10374 0.14291 1.00000

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