导航

HEAS Data Platform · 材料科学计算数据库

Sm2Tm5Ni2Hg

Alexandria ALEX

Alex-ID: agm034339075 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Sm2Tm5Ni2Hg
Alex-ID
agm034339075
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
509.27
ų
晶胞参数 a
11.9443
Å
晶胞参数 b
11.9443
Å
晶胞参数 c
3.5697
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Sm2Tm5Ni2Hg
Sm
4.00 · 20.0%
Tm
10.00 · 50.0%
Ni
4.00 · 20.0%
Hg
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.0104
eV/atom
形成能
-0.3098
eV/atom
校正后总能量
-93.6621
eV
原始总能量
-93.6621
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
22.2967
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_6_spg127

分解产物

Tm10NiHg3 TmNi Sm

计算时间

2025-02-27 12:41:14

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: agm034339075).

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 agm034339075
data_agm034339075
_cell_length_a     11.94428
_cell_length_b     11.94428
_cell_length_c     3.56969
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       509.27249
_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
  Sm1 Sm 0.82269 0.32269 0.00000 1.00000
  Sm2 Sm 0.17731 0.67731 0.00000 1.00000
  Sm3 Sm 0.32269 0.17731 0.00000 1.00000
  Sm4 Sm 0.67731 0.82269 0.00000 1.00000
  Tm1 Tm 0.28825 0.43532 0.50000 1.00000
  Tm2 Tm 0.71175 0.56468 0.50000 1.00000
  Tm3 Tm 0.43532 0.71175 0.50000 1.00000
  Tm4 Tm 0.78825 0.06468 0.50000 1.00000
  Tm5 Tm 0.56468 0.28825 0.50000 1.00000
  Tm6 Tm 0.21175 0.93532 0.50000 1.00000
  Tm7 Tm 0.93532 0.78825 0.50000 1.00000
  Tm8 Tm 0.06468 0.21175 0.50000 1.00000
  Tm9 Tm 0.00000 0.50000 0.50000 1.00000
  Tm10 Tm 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.37149 0.87149 0.00000 1.00000
  Ni2 Ni 0.62851 0.12851 0.00000 1.00000
  Ni3 Ni 0.87149 0.62851 0.00000 1.00000
  Ni4 Ni 0.12851 0.37149 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
获取直接链接