RbPa2(TlSe2)3

Alexandria ALEX

Alex-ID: agm004604686 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

RbPa2(TlSe2)3

Alex-ID

agm004604686

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

393.30

Å³

晶胞参数 a

4.2724

晶胞参数 b

9.3850

晶胞参数 c

10.3226

α 角

103.47

β 角

101.94

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

RbPa2(TlSe2)3

1.00 · 8.3%

2.00 · 16.7%

3.00 · 25.0%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0533

eV/atom

形成能

-1.0011

eV/atom

校正后总能量

-60.0206

原始总能量

-60.0206

电子结构

间接带隙

0.0000

直接带隙

0.0110

费米能级态密度

9.8096

总磁矩

2.0191

μB

其他信息

原型 ID

AB2C3D6_214_spg12

分解产物

RbPa2Se5 RbPa(TlSe2)2 PaTl3Se4 Tl

计算时间

2022-06-29 13:18:47.079591

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: agm004604686).

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

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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 agm004604686
data_agm004604686
_cell_length_a     4.27243
_cell_length_b     9.38498
_cell_length_c     10.32262
_cell_angle_alpha  103.46920
_cell_angle_beta   101.94337
_cell_angle_gamma  90.00000
_cell_volume       393.29896
_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 0.50000 0.00000 0.00000 1.00000
  Pa1 Pa 0.82623 0.65961 0.65247 1.00000
  Pa2 Pa 0.17377 0.34039 0.34753 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.83832 0.17154 0.67663 1.00000
  Tl3 Tl 0.16168 0.82846 0.32337 1.00000
  Se1 Se 0.31848 0.86333 0.63695 1.00000
  Se2 Se 0.67734 0.55738 0.35469 1.00000
  Se3 Se 0.68152 0.13667 0.36305 1.00000
  Se4 Se 0.03701 0.27961 0.07402 1.00000
  Se5 Se 0.96299 0.72039 0.92598 1.00000
  Se6 Se 0.32266 0.44262 0.64531 1.00000

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