Rb(ErTl2)4

Alexandria ALEX

Alex-ID: agm097971815 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式

Rb(ErTl2)4

Alex-ID

agm097971815

元素数

位点数

空间群

Pm (#6)

晶系

monoclinic

体积

401.53

Å³

晶胞参数 a

4.6562

晶胞参数 b

12.2486

晶胞参数 c

7.9840

α 角

61.86

β 角

90.00

γ 角

89.98

组成

元素组成（原子分数）

组成信息

化学式

Rb(ErTl2)4

1.00 · 7.7%

4.00 · 30.8%

8.00 · 61.5%

能量与稳定性

凸包上方能量

0.1564

eV/atom

形成能

-0.0771

eV/atom

校正后总能量

-39.1518

原始总能量

-39.1518

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

7.6097

总磁矩

-0.0004

μB

其他信息

原型 ID

AB4C8_552_spg2

分解产物

ErTl2 ErTl Rb8Tl11

计算时间

2025-06-22 12:15:50

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: agm097971815).

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 agm097971815
data_agm097971815
_cell_length_a     4.65623
_cell_length_b     12.24858
_cell_length_c     7.98398
_cell_angle_alpha  61.86144
_cell_angle_beta   89.99511
_cell_angle_gamma  89.98422
_cell_volume       401.52661
_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
  Rb1 Rb 0.57782 0.89531 0.03489 1.00000
  Er1 Er 0.07713 0.19609 0.96812 1.00000
  Er2 Er 0.07692 0.56219 0.88072 1.00000
  Er3 Er 0.07687 0.47331 0.50669 1.00000
  Er4 Er 0.07696 0.85829 0.46508 1.00000
  Tl1 Tl 0.57687 0.06946 0.29622 1.00000
  Tl2 Tl 0.57664 0.53421 0.19360 1.00000
  Tl3 Tl 0.57680 0.77026 0.75563 1.00000
  Tl4 Tl 0.57694 0.24048 0.62573 1.00000
  Tl5 Tl 0.57672 0.65470 0.49377 1.00000
  Tl6 Tl 0.07630 0.30864 0.26760 1.00000
  Tl7 Tl 0.57693 0.39035 0.86529 1.00000
  Tl8 Tl 0.07709 0.04670 0.64667 1.00000

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