Er3Tm6Tl

Alexandria ALEX

Alex-ID: agm005996432 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Er3Tm6Tl

Alex-ID

agm005996432

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

596.98

Å³

晶胞参数 a

3.4535

晶胞参数 b

12.5506

晶胞参数 c

14.0033

α 角

100.40

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

Er3Tm6Tl

6.00 · 30.0%

12.00 · 60.0%

2.00 · 10.0%

能量与稳定性

凸包上方能量

0.1072

eV/atom

形成能

0.0201

eV/atom

校正后总能量

-85.3662

原始总能量

-85.3661

电子结构

间接带隙

0.0000

直接带隙

0.0114

费米能级态密度

28.8371

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C6_300_spg11

分解产物

ErTm2 Er5Tl3 ErTm5

计算时间

2023-09-15 02:18:51

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: agm005996432).

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 agm005996432
data_agm005996432
_cell_length_a     3.45346
_cell_length_b     12.55059
_cell_length_c     14.00334
_cell_angle_alpha  100.39688
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       596.98083
_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
  Er1 Er 0.75000 0.42267 0.90346 1.00000
  Er2 Er 0.25000 0.57733 0.09654 1.00000
  Er3 Er 0.75000 0.62838 0.50256 1.00000
  Er4 Er 0.25000 0.37162 0.49744 1.00000
  Er5 Er 0.75000 0.07409 0.10101 1.00000
  Er6 Er 0.25000 0.92591 0.89899 1.00000
  Tm1 Tm 0.75000 0.48982 0.69074 1.00000
  Tm2 Tm 0.25000 0.51018 0.30926 1.00000
  Tm3 Tm 0.75000 0.80703 0.07444 1.00000
  Tm4 Tm 0.25000 0.19297 0.92556 1.00000
  Tm5 Tm 0.75000 0.34240 0.11820 1.00000
  Tm6 Tm 0.25000 0.65760 0.88180 1.00000
  Tm7 Tm 0.75000 0.75102 0.30739 1.00000
  Tm8 Tm 0.25000 0.24898 0.69261 1.00000
  Tm9 Tm 0.75000 0.11721 0.46972 1.00000
  Tm10 Tm 0.25000 0.88279 0.53028 1.00000
  Tm11 Tm 0.75000 0.77377 0.71438 1.00000
  Tm12 Tm 0.25000 0.22623 0.28562 1.00000
  Tl1 Tl 0.75000 0.03303 0.72048 1.00000
  Tl2 Tl 0.25000 0.96697 0.27952 1.00000

获取直接链接