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TmSc2H7

Alexandria ALEX

Alex-ID: agm006203602 · 空间群: I4mm (#107)

基础信息

化学式
TmSc2H7
Alex-ID
agm006203602
元素数
3
位点数
10
空间群
I4mm (#107)
晶系
tetragonal
体积
85.51
ų
晶胞参数 a
4.8619
Å
晶胞参数 b
3.4286
Å
晶胞参数 c
9.0729
Å
α 角
124.47
°
β 角
74.41
°
γ 角
135.21
°

组成

元素组成(原子分数)
组成信息
化学式
TmSc2H7
Sc
2.00 · 20.0%
H
7.00 · 70.0%
Tm
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0534
eV/atom
形成能
-0.6920
eV/atom
校正后总能量
-46.7329
eV
原始总能量
-46.7329
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0242
eV
费米能级态密度
2.5050
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_967_spg107

分解产物

TmH3 ScH2

计算时间

2023-12-05 08:21:08

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: agm006203602).

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 agm006203602
data_agm006203602
_cell_length_a     4.86193
_cell_length_b     3.42865
_cell_length_c     9.07286
_cell_angle_alpha  124.46831
_cell_angle_beta   74.41199
_cell_angle_gamma  135.21071
_cell_volume       85.51296
_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
  Sc1 Sc 0.27024 0.69455 0.64122 1.00000
  Sc2 Sc 0.61154 0.05945 0.32381 1.00000
  H1 H 0.18613 0.85693 0.47209 1.00000
  H2 H 0.76959 0.68978 0.63875 1.00000
  H3 H 0.35419 0.52984 0.80895 1.00000
  H4 H 0.03028 0.23436 0.16120 1.00000
  H5 H 0.68541 0.85562 0.47201 1.00000
  H6 H 0.53036 0.23389 0.16098 1.00000
  H7 H 0.85465 0.53055 0.80908 1.00000
  Tm1 Tm 0.94000 0.37241 0.98006 1.00000
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