Tm2Zn(Se2O7)2

Alexandria ALEX

Alex-ID: agm010689869 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Tm2Zn(Se2O7)2

Alex-ID

agm010689869

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

324.05

Å³

晶胞参数 a

5.4544

晶胞参数 b

8.3384

晶胞参数 c

8.3801

α 角

113.02

β 角

107.21

γ 角

96.20

组成

元素组成（原子分数）

组成信息

化学式

Tm2Zn(Se2O7)2

2.00 · 9.5%

1.00 · 4.8%

4.00 · 19.0%

14.00 · 66.7%

能量与稳定性

凸包上方能量

0.0092

eV/atom

形成能

-2.0116

eV/atom

校正后总能量

-135.8412

原始总能量

-126.0091

电子结构

间接带隙

3.9683

直接带隙

3.9683

费米能级态密度

0.0000

总磁矩

-0.0001

μB

其他信息

原型 ID

AB2C4D14_48_spg2

分解产物

ZnSeO4 Tm2Se3O10

计算时间

2024-12-22 17:54:04

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: agm010689869).

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 agm010689869
data_agm010689869
_cell_length_a     5.45440
_cell_length_b     8.33839
_cell_length_c     8.38008
_cell_angle_alpha  113.02070
_cell_angle_beta   107.20927
_cell_angle_gamma  96.20112
_cell_volume       324.04681
_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 0.18355 0.72566 0.02437 1.00000
  Tm2 Tm 0.81645 0.27434 0.97563 1.00000
  Zn1 Zn 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.87640 0.73426 0.30928 1.00000
  Se2 Se 0.12360 0.26574 0.69072 1.00000
  Se3 Se 0.59260 0.78441 0.76919 1.00000
  Se4 Se 0.40740 0.21559 0.23081 1.00000
  O1 O 0.84077 0.68331 0.77108 1.00000
  O2 O 0.15923 0.31669 0.22892 1.00000
  O3 O 0.44993 0.78095 0.56127 1.00000
  O4 O 0.55007 0.21905 0.43873 1.00000
  O5 O 0.36999 0.66723 0.80960 1.00000
  O6 O 0.63001 0.33277 0.19040 1.00000
  O7 O 0.71401 0.99432 0.93882 1.00000
  O8 O 0.28599 0.00568 0.06118 1.00000
  O9 O 0.85796 0.57711 0.09167 1.00000
  O10 O 0.14204 0.42289 0.90833 1.00000
  O11 O 0.58932 0.80471 0.25439 1.00000
  O12 O 0.41068 0.19529 0.74561 1.00000
  O13 O 0.11159 0.89705 0.31058 1.00000
  O14 O 0.88841 0.10295 0.68942 1.00000

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