Ba2Tm(Cu2Se3)2

Alexandria ALEX

Alex-ID: agm020152525 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Ba2Tm(Cu2Se3)2

Alex-ID

agm020152525

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

618.38

Å³

晶胞参数 a

7.3760

晶胞参数 b

9.8415

晶胞参数 c

8.9284

α 角

90.00

β 角

107.42

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ba2Tm(Cu2Se3)2

4.00 · 15.4%

2.00 · 7.7%

8.00 · 30.8%

12.00 · 46.2%

能量与稳定性

凸包上方能量

0.0191

eV/atom

形成能

-1.0570

eV/atom

校正后总能量

-119.2826

原始总能量

-119.2826

电子结构

间接带隙

0.0000

直接带隙

0.0066

费米能级态密度

16.4612

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4D6_18_spg14

分解产物

Cu3Se2 BaCuSe2 BaTmCuSe3 Cu

计算时间

2025-01-14 12:38:57

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: agm020152525).

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 agm020152525
data_agm020152525
_cell_length_a     7.37602
_cell_length_b     9.84146
_cell_length_c     8.92837
_cell_angle_alpha  90.00000
_cell_angle_beta   107.42376
_cell_angle_gamma  90.00000
_cell_volume       618.37936
_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
  Ba1 Ba 0.51351 0.73190 0.62544 1.00000
  Ba2 Ba 0.48649 0.23190 0.87456 1.00000
  Ba3 Ba 0.48649 0.26810 0.37456 1.00000
  Ba4 Ba 0.51351 0.76810 0.12544 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.50000 0.00000 1.00000
  Cu1 Cu 0.99828 0.99510 0.85525 1.00000
  Cu2 Cu 0.00172 0.49510 0.64475 1.00000
  Cu3 Cu 0.00172 0.00490 0.14475 1.00000
  Cu4 Cu 0.99828 0.50490 0.35525 1.00000
  Cu5 Cu 0.07054 0.74258 0.76332 1.00000
  Cu6 Cu 0.92946 0.24258 0.73668 1.00000
  Cu7 Cu 0.92946 0.25742 0.23668 1.00000
  Cu8 Cu 0.07054 0.75742 0.26332 1.00000
  Se1 Se 0.10934 0.28486 0.52928 1.00000
  Se2 Se 0.89066 0.78486 0.97072 1.00000
  Se3 Se 0.89066 0.71514 0.47072 1.00000
  Se4 Se 0.10934 0.21514 0.02928 1.00000
  Se5 Se 0.28735 0.54959 0.85234 1.00000
  Se6 Se 0.71265 0.04959 0.64766 1.00000
  Se7 Se 0.71265 0.45041 0.14766 1.00000
  Se8 Se 0.28735 0.95041 0.35234 1.00000
  Se9 Se 0.28487 0.93828 0.78900 1.00000
  Se10 Se 0.71513 0.43828 0.71100 1.00000
  Se11 Se 0.71513 0.06172 0.21100 1.00000
  Se12 Se 0.28487 0.56172 0.28900 1.00000

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