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Sr2TcH8

Alexandria ALEX

Alex-ID: agm006457014 · 空间群: C2/m (#12)

基础信息

化学式
Sr2TcH8
Alex-ID
agm006457014
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
114.08
ų
晶胞参数 a
8.2532
Å
晶胞参数 b
8.2532
Å
晶胞参数 c
4.2802
Å
α 角
74.55
°
β 角
74.55
°
γ 角
23.99
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2TcH8
Sr
2.00 · 18.2%
Tc
1.00 · 9.1%
H
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.1374
eV/atom
形成能
-0.2710
eV/atom
校正后总能量
-42.6435
eV
原始总能量
-42.6435
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0631
eV
费米能级态密度
2.5491
总磁矩
1.0301
μB

其他信息

原型 ID

AB2C8_341_spg12

分解产物

Sr2TcH6 H2

计算时间

2024-02-29 23:33:18.838371

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: agm006457014).

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 agm006457014
data_agm006457014
_cell_length_a     8.25324
_cell_length_b     8.25324
_cell_length_c     4.28021
_cell_angle_alpha  74.55349
_cell_angle_beta   74.55349
_cell_angle_gamma  23.99379
_cell_volume       114.07617
_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
  Sr1 Sr 0.84434 0.84434 0.15739 1.00000
  Sr2 Sr 0.15566 0.15566 0.84261 1.00000
  Tc1 Tc 0.50000 0.50000 0.50000 1.00000
  H1 H 0.44649 0.44649 0.90959 1.00000
  H2 H 0.61101 0.61101 0.48566 1.00000
  H3 H 0.76160 0.76160 0.74093 1.00000
  H4 H 0.00622 0.00622 0.30116 1.00000
  H5 H 0.23840 0.23840 0.25907 1.00000
  H6 H 0.38899 0.38899 0.51434 1.00000
  H7 H 0.55351 0.55351 0.09041 1.00000
  H8 H 0.99378 0.99378 0.69884 1.00000
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