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SrTm2H7

Alexandria ALEX

Alex-ID: agm006207906 · 空间群: Immm (#71)

基础信息

化学式
SrTm2H7
Alex-ID
agm006207906
元素数
3
位点数
10
空间群
Immm (#71)
晶系
orthorhombic
体积
108.29
ų
晶胞参数 a
6.8596
Å
晶胞参数 b
4.5579
Å
晶胞参数 c
6.8595
Å
α 角
109.41
°
β 角
32.56
°
γ 角
109.41
°

组成

元素组成(原子分数)
组成信息
化学式
SrTm2H7
H
7.00 · 70.0%
Tm
2.00 · 20.0%
Sr
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.1003
eV/atom
形成能
-0.6125
eV/atom
校正后总能量
-39.4355
eV
原始总能量
-39.4355
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
1.5514
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_753_spg1

分解产物

TmH3 TmH2 SrH2

计算时间

2024-02-01 12:54:37

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: agm006207906).

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 agm006207906
data_agm006207906
_cell_length_a     6.85964
_cell_length_b     4.55791
_cell_length_c     6.85953
_cell_angle_alpha  109.40876
_cell_angle_beta   32.56132
_cell_angle_gamma  109.40888
_cell_volume       108.28931
_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
  H1 H 0.15308 0.79977 0.17690 1.00000
  H2 H 0.79359 0.91178 0.81653 1.00000
  H3 H 0.59720 0.47985 0.62071 1.00000
  H4 H 0.15304 0.27176 0.17690 1.00000
  H5 H 0.47220 0.85546 0.49785 1.00000
  H6 H 0.34959 0.23158 0.37260 1.00000
  H7 H 0.79360 0.43978 0.81657 1.00000
  Tm1 Tm 0.64820 0.03080 0.67195 1.00000
  Tm2 Tm 0.29841 0.68075 0.32154 1.00000
  Sr1 Sr 0.97348 0.35585 0.99659 1.00000
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