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Rb5AgAs2

Alexandria ALEX

Alex-ID: agm014361663 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式
Rb5AgAs2
Alex-ID
agm014361663
元素数
3
位点数
16
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
649.55
ų
晶胞参数 a
6.0977
Å
晶胞参数 b
6.0977
Å
晶胞参数 c
20.1724
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
Rb5AgAs2
Rb
10.00 · 62.5%
Ag
2.00 · 12.5%
As
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.3200
eV/atom
校正后总能量
-39.0964
eV
原始总能量
-39.0964
eV

电子结构

间接带隙
0.0648
eV
直接带隙
0.2289
eV
费米能级态密度
8.9606
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_1217_spg12

分解产物

Rb5AgAs2

计算时间

2025-02-26 16:29:17

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: agm014361663).

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 agm014361663
data_agm014361663
_cell_length_a     6.09767
_cell_length_b     6.09767
_cell_length_c     20.17238
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       649.55433
_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 0.85611 1.00000
  Rb2 Rb 0.00000 0.00000 0.64389 1.00000
  Rb3 Rb 0.33333 0.66667 0.75000 1.00000
  Rb4 Rb 0.00000 0.00000 0.35611 1.00000
  Rb5 Rb 0.33333 0.66667 0.54920 1.00000
  Rb6 Rb 0.66667 0.33333 0.25000 1.00000
  Rb7 Rb 0.66667 0.33333 0.45080 1.00000
  Rb8 Rb 0.66667 0.33333 0.04920 1.00000
  Rb9 Rb 0.33333 0.66667 0.95080 1.00000
  Rb10 Rb 0.00000 0.00000 0.14389 1.00000
  Ag1 Ag 0.66667 0.33333 0.75000 1.00000
  Ag2 Ag 0.33333 0.66667 0.25000 1.00000
  As1 As 0.33333 0.66667 0.12359 1.00000
  As2 As 0.66667 0.33333 0.62359 1.00000
  As3 As 0.66667 0.33333 0.87641 1.00000
  As4 As 0.33333 0.66667 0.37641 1.00000
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