TmAg2(SnTe2)3

Alexandria ALEX

Alex-ID: agm004635323 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

TmAg2(SnTe2)3

Alex-ID

agm004635323

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

361.18

Å³

晶胞参数 a

7.6074

晶胞参数 b

7.6074

晶胞参数 c

7.6482

α 角

99.54

β 角

99.54

γ 角

120.11

组成

元素组成（原子分数）

组成信息

化学式

TmAg2(SnTe2)3

1.00 · 8.3%

2.00 · 16.7%

3.00 · 25.0%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0428

eV/atom

形成能

-0.4065

eV/atom

校正后总能量

-45.9110

原始总能量

-45.9109

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

3.7577

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D6_1_spg12

分解产物

TmAgTe2 Ag2SnTe3 SnTe

计算时间

2022-06-26 05:53:47.530229

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: agm004635323).

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 agm004635323
data_agm004635323
_cell_length_a     7.60737
_cell_length_b     7.60737
_cell_length_c     7.64819
_cell_angle_alpha  99.53595
_cell_angle_beta   99.53595
_cell_angle_gamma  120.11133
_cell_volume       361.18382
_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
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.32846 0.67154 0.00000 1.00000
  Ag2 Ag 0.67154 0.32846 0.00000 1.00000
  Sn1 Sn 0.15914 0.84086 0.50000 1.00000
  Sn2 Sn 0.84086 0.15914 0.50000 1.00000
  Sn3 Sn 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.92021 0.58840 0.76372 1.00000
  Te2 Te 0.74507 0.74507 0.23753 1.00000
  Te3 Te 0.07979 0.41160 0.23628 1.00000
  Te4 Te 0.58840 0.92021 0.76372 1.00000
  Te5 Te 0.25493 0.25493 0.76247 1.00000
  Te6 Te 0.41160 0.07979 0.23628 1.00000

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