导航

HEAS Data Platform · 材料科学计算数据库

Sm6ErTl5

Alexandria ALEX

Alex-ID: agm003677902 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Sm6ErTl5
Alex-ID
agm003677902
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
371.62
ų
晶胞参数 a
6.3581
Å
晶胞参数 b
10.4365
Å
晶胞参数 c
7.7610
Å
α 角
47.75
°
β 角
81.38
°
γ 角
77.12
°

组成

元素组成（原子分数）
组成信息
化学式
Sm6ErTl5
Sm
6.00 · 50.0%
Er
1.00 · 8.3%
Tl
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.1509
eV/atom
形成能
-0.1846
eV/atom
校正后总能量
-46.9510
eV
原始总能量
-46.9510
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0189
eV
费米能级态密度
11.9864
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_56_spg12

分解产物

Sm2Er3Tl4 Sm5Tl3 SmTl

计算时间

2022-04-10 03:53:05.857605

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: agm003677902).

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 agm003677902
data_agm003677902
_cell_length_a     6.35815
_cell_length_b     10.43649
_cell_length_c     7.76104
_cell_angle_alpha  47.75023
_cell_angle_beta   81.37857
_cell_angle_gamma  77.11749
_cell_volume       371.61631
_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 0.73301 0.09486 0.35914 1.00000
  Sm2 Sm 0.26699 0.54600 0.35914 1.00000
  Sm3 Sm 0.21715 0.27986 1.00000 1.00000
  Sm4 Sm 0.78285 0.72014 0.00000 1.00000
  Sm5 Sm 0.73301 0.45400 0.64086 1.00000
  Sm6 Sm 0.26699 0.90514 0.64086 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.50000 0.13615 0.72770 1.00000
  Tl2 Tl 1.00000 0.29347 0.41306 1.00000
  Tl3 Tl 0.50000 0.50000 0.00000 1.00000
  Tl4 Tl 0.00000 0.70653 0.58694 1.00000
  Tl5 Tl 0.50000 0.86385 0.27230 1.00000
获取直接链接