导航

HEAS Data Platform · 材料科学计算数据库

Y3Tm2ThSb6

Alexandria ALEX

Alex-ID: agm034007658 · 空间群: C2/m (#12)

基础信息

化学式
Y3Tm2ThSb6
Alex-ID
agm034007658
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
360.65
ų
晶胞参数 a
9.8244
Å
晶胞参数 b
9.8244
Å
晶胞参数 c
8.7909
Å
α 角
76.98
°
β 角
103.02
°
γ 角
154.09
°

组成

元素组成(原子分数)
组成信息
化学式
Y3Tm2ThSb6
Y
3.00 · 25.0%
Tm
2.00 · 16.7%
Th
1.00 · 8.3%
Sb
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0056
eV/atom
形成能
-1.0938
eV/atom
校正后总能量
-73.6142
eV
原始总能量
-73.6142
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
3.1504
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_125_spg2

分解产物

Tm5ThSb6 Y3ThSb4 YTm3Sb4

计算时间

2024-12-12 10:04:27

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: agm034007658).

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 agm034007658
data_agm034007658
_cell_length_a     9.82444
_cell_length_b     9.82444
_cell_length_c     8.79089
_cell_angle_alpha  76.97706
_cell_angle_beta   103.02294
_cell_angle_gamma  154.09470
_cell_volume       360.64816
_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
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.16589 0.83411 0.83082 1.00000
  Y3 Y 0.83411 0.16589 0.16918 1.00000
  Tm1 Tm 0.16863 0.83137 0.33610 1.00000
  Tm2 Tm 0.83137 0.16863 0.66390 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.66892 0.33108 0.08700 1.00000
  Sb2 Sb 0.33290 0.66710 0.41926 1.00000
  Sb3 Sb 0.33108 0.66892 0.91300 1.00000
  Sb4 Sb 0.99801 0.00199 0.74313 1.00000
  Sb5 Sb 0.00199 0.99801 0.25687 1.00000
  Sb6 Sb 0.66710 0.33290 0.58074 1.00000
获取直接链接