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Sr2Tm5Sb3H2

Alexandria ALEX

Alex-ID: agm006397986 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Sr2Tm5Sb3H2
Alex-ID
agm006397986
元素数
4
位点数
12
空间群
I4/mmm (#139)
晶系
tetragonal
体积
298.54
ų
晶胞参数 a
13.8866
Å
晶胞参数 b
13.8866
Å
晶胞参数 c
13.8866
Å
α 角
160.49
°
β 角
160.49
°
γ 角
27.73
°

组成

元素组成（原子分数）
组成信息
化学式
Sr2Tm5Sb3H2
Sr
2.00 · 16.7%
Tm
5.00 · 41.7%
Sb
3.00 · 25.0%
H
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1252
eV/atom
形成能
-0.6825
eV/atom
校正后总能量
-52.7730
eV
原始总能量
-52.7730
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0046
eV
费米能级态密度
11.4745
总磁矩
1.7655
μB

其他信息

原型 ID

A2B2C3D5_19_spg139

分解产物

Tm5Sb3 Sr5Sb3 TmH2 Tm

计算时间

2024-02-27 07:02:11

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: agm006397986).

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 agm006397986
data_agm006397986
_cell_length_a     13.88657
_cell_length_b     13.88657
_cell_length_c     13.88657
_cell_angle_alpha  160.49036
_cell_angle_beta   160.49036
_cell_angle_gamma  27.72747
_cell_volume       298.53710
_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 0.70211 0.70211 0.00000 1.00000
  Sr2 Sr 0.29789 0.29789 0.00000 1.00000
  Tm1 Tm 0.58727 0.08727 0.50000 1.00000
  Tm2 Tm 0.41273 0.91273 0.50000 1.00000
  Tm3 Tm 0.08727 0.58727 0.50000 1.00000
  Tm4 Tm 0.91273 0.41273 0.50000 1.00000
  Tm5 Tm 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.16987 0.16987 0.00000 1.00000
  Sb2 Sb 0.83013 0.83013 0.00000 1.00000
  Sb3 Sb 0.00000 0.00000 0.00000 1.00000
  H1 H 0.41682 0.41682 0.00000 1.00000
  H2 H 0.58318 0.58318 0.00000 1.00000
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