Tm6AgTe3

Alexandria ALEX

Alex-ID: agm005989286 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Tm6AgTe3

Alex-ID

agm005989286

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

559.76

Å³

晶胞参数 a

3.9955

晶胞参数 b

11.0679

晶胞参数 c

13.1285

α 角

105.38

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

Tm6AgTe3

12.00 · 60.0%

2.00 · 10.0%

6.00 · 30.0%

能量与稳定性

凸包上方能量

0.0930

eV/atom

形成能

-0.7039

eV/atom

校正后总能量

-92.2893

原始总能量

-92.2893

电子结构

间接带隙

0.0000

直接带隙

0.0049

费米能级态密度

16.2341

总磁矩

0.2594

μB

其他信息

原型 ID

AB3C6_508_spg11

分解产物

Tm3Te2 Tm3Te TmAg

计算时间

2023-09-07 02:35:57

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: agm005989286).

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 agm005989286
data_agm005989286
_cell_length_a     3.99549
_cell_length_b     11.06792
_cell_length_c     13.12850
_cell_angle_alpha  105.38360
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       559.76461
_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 0.75000 0.47272 0.65281 1.00000
  Tm2 Tm 0.25000 0.52728 0.34719 1.00000
  Tm3 Tm 0.75000 0.88577 0.10970 1.00000
  Tm4 Tm 0.25000 0.11423 0.89030 1.00000
  Tm5 Tm 0.75000 0.43237 0.11638 1.00000
  Tm6 Tm 0.25000 0.56763 0.88362 1.00000
  Tm7 Tm 0.75000 0.77287 0.32951 1.00000
  Tm8 Tm 0.25000 0.22713 0.67049 1.00000
  Tm9 Tm 0.75000 0.10432 0.45140 1.00000
  Tm10 Tm 0.25000 0.89568 0.54860 1.00000
  Tm11 Tm 0.75000 0.79057 0.76041 1.00000
  Tm12 Tm 0.25000 0.20943 0.23959 1.00000
  Ag1 Ag 0.75000 0.03759 0.70219 1.00000
  Ag2 Ag 0.25000 0.96241 0.29781 1.00000
  Te1 Te 0.75000 0.34533 0.86089 1.00000
  Te2 Te 0.25000 0.65467 0.13911 1.00000
  Te3 Te 0.75000 0.66822 0.52405 1.00000
  Te4 Te 0.25000 0.33178 0.47595 1.00000
  Te5 Te 0.75000 0.14759 0.06496 1.00000
  Te6 Te 0.25000 0.85241 0.93504 1.00000

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