La2Er3ThS6

Alexandria ALEX

Alex-ID: agm026909005 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

La2Er3ThS6

Alex-ID

agm026909005

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

269.18

Å³

晶胞参数 a

6.8254

晶胞参数 b

6.8254

晶胞参数 c

7.0581

α 角

80.69

β 角

99.31

γ 角

59.92

组成

元素组成（原子分数）

组成信息

化学式

La2Er3ThS6

2.00 · 16.7%

3.00 · 25.0%

1.00 · 8.3%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0129

eV/atom

形成能

-2.3378

eV/atom

校正后总能量

-83.7843

原始总能量

-79.8035

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

4.0790

总磁矩

-0.0007

μB

其他信息

原型 ID

AB2C3D6_242_spg12

分解产物

LaTh3S4 ErTh4S5 La2Er3S5

计算时间

2025-04-01 21:36:22

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: agm026909005).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm026909005
data_agm026909005
_cell_length_a     6.82538
_cell_length_b     6.82538
_cell_length_c     7.05807
_cell_angle_alpha  80.68625
_cell_angle_beta   99.31375
_cell_angle_gamma  59.92260
_cell_volume       269.17778
_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
  La1 La 0.33358 0.33358 0.50000 1.00000
  La2 La 0.66642 0.66642 0.50000 1.00000
  Er1 Er 0.16908 0.16908 0.00000 1.00000
  Er2 Er 0.83092 0.83092 0.00000 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  S1 S 0.41958 0.90956 0.77173 1.00000
  S2 S 0.23747 0.76253 0.22572 1.00000
  S3 S 0.58042 0.09044 0.22827 1.00000
  S4 S 0.09044 0.58042 0.77173 1.00000
  S5 S 0.76253 0.23747 0.77428 1.00000
  S6 S 0.90956 0.41958 0.22827 1.00000

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