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Tl2(H3W)3

Alexandria ALEX

Alex-ID: agm006197441 · 空间群: P1 (#1)

基础信息

化学式
Tl2(H3W)3
Alex-ID
agm006197441
元素数
3
位点数
14
空间群
P1 (#1)
晶系
triclinic
体积
161.32
ų
晶胞参数 a
6.1145
Å
晶胞参数 b
6.2383
Å
晶胞参数 c
12.1785
Å
α 角
126.03
°
β 角
50.72
°
γ 角
153.28
°

组成

元素组成(原子分数)
组成信息
化学式
Tl2(H3W)3
Tl
2.00 · 14.3%
W
3.00 · 21.4%
H
9.00 · 64.3%

能量与稳定性

凸包上方能量
0.2271
eV/atom
形成能
0.1939
eV/atom
校正后总能量
-70.0347
eV
原始总能量
-70.0347
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.3428
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C9_1057_spg1

分解产物

TlH4 H2 W

计算时间

2024-02-02 15:03:56

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: agm006197441).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006197441
data_agm006197441
_cell_length_a     6.11450
_cell_length_b     6.23832
_cell_length_c     12.17845
_cell_angle_alpha  126.02547
_cell_angle_beta   50.71970
_cell_angle_gamma  153.28331
_cell_volume       161.31724
_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
  Tl1 Tl 0.10589 0.59049 0.57096 1.00000
  Tl2 Tl 0.46303 0.24977 0.42900 1.00000
  W1 W 0.35324 0.63344 0.11970 1.00000
  W2 W 0.22176 0.27453 0.87826 1.00000
  W3 W 0.86961 0.51355 0.87128 1.00000
  H1 H 0.03041 0.86868 0.23072 1.00000
  H2 H 0.87900 0.09924 0.19874 1.00000
  H3 H 0.34643 0.98799 0.97014 1.00000
  H4 H 0.54342 0.95992 0.75304 1.00000
  H5 H 0.75434 0.78114 0.77221 1.00000
  H6 H 0.93015 0.91938 0.25343 1.00000
  H7 H 0.10688 0.37018 0.80671 1.00000
  H8 H 0.79681 0.22436 0.07520 1.00000
  H9 H 0.59901 0.52733 0.07061 1.00000
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