Y2TmSe3

Alexandria ALEX

Alex-ID: agm034104475 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Y2TmSe3

Alex-ID

agm034104475

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

569.43

Å³

晶胞参数 a

13.3907

晶胞参数 b

12.7642

晶胞参数 c

7.0616

α 角

79.30

β 角

69.49

γ 角

31.21

组成

元素组成（原子分数）

组成信息

化学式

Y2TmSe3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0100

eV/atom

形成能

-1.7269

eV/atom

校正后总能量

-152.9240

原始总能量

-152.9240

电子结构

间接带隙

0.0000

直接带隙

0.0132

费米能级态密度

12.9957

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_36_spg70

分解产物

Y4TmSe5 YTmSe2

计算时间

2025-01-16 03:50:58

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: agm034104475).

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 agm034104475
data_agm034104475
_cell_length_a     13.39069
_cell_length_b     12.76419
_cell_length_c     7.06156
_cell_angle_alpha  79.29695
_cell_angle_beta   69.49320
_cell_angle_gamma  31.20985
_cell_volume       569.42820
_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
  Y1 Y 0.99916 0.99916 0.50084 1.00000
  Y2 Y 0.41852 0.41852 0.58148 1.00000
  Y3 Y 0.83148 0.83148 0.66852 1.00000
  Y4 Y 0.25084 0.25084 0.74916 1.00000
  Y5 Y 0.74916 0.74916 0.25084 1.00000
  Y6 Y 0.66852 0.66852 0.83148 1.00000
  Y7 Y 0.58148 0.58148 0.41852 1.00000
  Y8 Y 0.50084 0.50084 0.99916 1.00000
  Tm1 Tm 0.91739 0.91739 0.08261 1.00000
  Tm2 Tm 0.33261 0.33261 0.16739 1.00000
  Tm3 Tm 0.16739 0.16739 0.33261 1.00000
  Tm4 Tm 0.08261 0.08261 0.91739 1.00000
  Se1 Se 0.66502 0.16560 0.83982 1.00000
  Se2 Se 0.16560 0.66502 0.32956 1.00000
  Se3 Se 0.58498 0.08440 0.41018 1.00000
  Se4 Se 0.08440 0.58498 0.92044 1.00000
  Se5 Se 0.49393 0.00607 0.00607 1.00000
  Se6 Se 0.00607 0.49393 0.49393 1.00000
  Se7 Se 0.92044 0.41018 0.08440 1.00000
  Se8 Se 0.41018 0.92044 0.58498 1.00000
  Se9 Se 0.32956 0.83982 0.16560 1.00000
  Se10 Se 0.83982 0.32956 0.66502 1.00000
  Se11 Se 0.75607 0.24393 0.24393 1.00000
  Se12 Se 0.24393 0.75607 0.75607 1.00000

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