Tb(Sn2Pd)2

Alexandria ALEX

Alex-ID: agm005954075 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

Tb(Sn2Pd)2

Alex-ID

agm005954075

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

636.93

Å³

晶胞参数 a

4.4434

晶胞参数 b

7.5318

晶胞参数 c

19.0318

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

Tb(Sn2Pd)2

4.00 · 14.3%

16.00 · 57.1%

8.00 · 28.6%

能量与稳定性

凸包上方能量

0.0307

eV/atom

形成能

-0.5466

eV/atom

校正后总能量

-139.4228

原始总能量

-139.4228

电子结构

间接带隙

0.0000

直接带隙

0.0211

费米能级态密度

10.6831

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4_3188_spg62

分解产物

Tb3Sn7 Sn2Pd TbSnPd

计算时间

2023-10-14 15:52:10

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: agm005954075).

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 agm005954075
data_agm005954075
_cell_length_a     4.44339
_cell_length_b     7.53182
_cell_length_c     19.03179
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       636.93364
_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 0.75000 0.96715 0.64321 1.00000
  Tb2 Tb 0.25000 0.03285 0.35679 1.00000
  Tb3 Tb 0.25000 0.46715 0.85679 1.00000
  Tb4 Tb 0.75000 0.53285 0.14321 1.00000
  Sn1 Sn 0.25000 0.24888 0.69252 1.00000
  Sn2 Sn 0.75000 0.75112 0.30748 1.00000
  Sn3 Sn 0.75000 0.74888 0.80748 1.00000
  Sn4 Sn 0.25000 0.25112 0.19252 1.00000
  Sn5 Sn 0.25000 0.67321 0.68177 1.00000
  Sn6 Sn 0.75000 0.32679 0.31823 1.00000
  Sn7 Sn 0.75000 0.17321 0.81823 1.00000
  Sn8 Sn 0.25000 0.82679 0.18177 1.00000
  Sn9 Sn 0.25000 0.13197 0.53398 1.00000
  Sn10 Sn 0.75000 0.86803 0.46602 1.00000
  Sn11 Sn 0.75000 0.63197 0.96602 1.00000
  Sn12 Sn 0.25000 0.36803 0.03398 1.00000
  Sn13 Sn 0.25000 0.49158 0.43400 1.00000
  Sn14 Sn 0.75000 0.50842 0.56600 1.00000
  Sn15 Sn 0.75000 0.99158 0.06600 1.00000
  Sn16 Sn 0.25000 0.00842 0.93400 1.00000
  Pd1 Pd 0.25000 0.76284 0.54006 1.00000
  Pd2 Pd 0.75000 0.23716 0.45994 1.00000
  Pd3 Pd 0.75000 0.26284 0.95994 1.00000
  Pd4 Pd 0.25000 0.73716 0.04006 1.00000
  Pd5 Pd 0.25000 0.95397 0.78377 1.00000
  Pd6 Pd 0.75000 0.04603 0.21623 1.00000
  Pd7 Pd 0.75000 0.45397 0.71623 1.00000
  Pd8 Pd 0.25000 0.54603 0.28377 1.00000

获取直接链接