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RbTmPuBr6

Alexandria ALEX

Alex-ID: agm005084994 · 空间群: P-31c (#163)

基础信息

化学式
RbTmPuBr6
Alex-ID
agm005084994
元素数
4
位点数
18
空间群
P-31c (#163)
晶系
trigonal
体积
740.62
ų
晶胞参数 a
7.4998
Å
晶胞参数 b
7.4998
Å
晶胞参数 c
15.2041
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
RbTmPuBr6
Rb
2.00 · 11.1%
Tm
2.00 · 11.1%
Pu
2.00 · 11.1%
Br
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0189
eV/atom
形成能
-1.7077
eV/atom
校正后总能量
-90.3546
eV
原始总能量
-90.3546
eV

电子结构

间接带隙
0.0572
eV
直接带隙
0.0615
eV
费米能级态密度
34.9544
总磁矩
12.0000
μB

其他信息

原型 ID

ABCD6_10_spg163

分解产物

Rb3TmBr6 RbPu2Br6 TmBr3 Pu

计算时间

2022-08-06 10:24:15.177184

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: agm005084994).

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 agm005084994
data_agm005084994
_cell_length_a     7.49983
_cell_length_b     7.49983
_cell_length_c     15.20408
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       740.61659
_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 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.66667 0.33333 0.25000 1.00000
  Tm2 Tm 0.33333 0.66667 0.75000 1.00000
  Pu1 Pu 0.33333 0.66667 0.25000 1.00000
  Pu2 Pu 0.66667 0.33333 0.75000 1.00000
  Br1 Br 0.64218 0.62106 0.14200 1.00000
  Br2 Br 0.97889 0.35782 0.14200 1.00000
  Br3 Br 0.35782 0.97889 0.64200 1.00000
  Br4 Br 0.02111 0.64218 0.85800 1.00000
  Br5 Br 0.37894 0.35782 0.35800 1.00000
  Br6 Br 0.97889 0.62106 0.35800 1.00000
  Br7 Br 0.62106 0.97889 0.85800 1.00000
  Br8 Br 0.64218 0.02111 0.35800 1.00000
  Br9 Br 0.02111 0.37894 0.64200 1.00000
  Br10 Br 0.37894 0.02111 0.14200 1.00000
  Br11 Br 0.62106 0.64218 0.64200 1.00000
  Br12 Br 0.35782 0.37894 0.85800 1.00000
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