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Rb2Np6Au4S17

Alexandria ALEX

Alex-ID: agm009644307 · 空间群: P4/mnc (#128)

Alexandria Database API

基础信息

化学式
Rb2Np6Au4S17
Alex-ID
agm009644307
元素数
4
位点数
58
空间群
P4/mnc (#128)
晶系
tetragonal
体积
1,411.49
ų
晶胞参数 a
10.4694
Å
晶胞参数 b
10.4694
Å
晶胞参数 c
12.8777
Å
α 角
90.00
°
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
Rb2Np6Au4S17
Rb
4.00 · 6.9%
Np
12.00 · 20.7%
Au
8.00 · 13.8%
S
34.00 · 58.6%

能量与稳定性

凸包上方能量
0.0644
eV/atom
形成能
-1.3215
eV/atom
校正后总能量
-402.3609
eV
原始总能量
-379.8033
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
111.1351
总磁矩
41.4926
μB

其他信息

原型 ID

A2B4C6D17_0_spg128

分解产物

NpS2 Rb4Au6S5 NpS3 RbAu3S2

计算时间

2024-06-28 01:22:52.432315

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: agm009644307).

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 agm009644307
data_agm009644307
_cell_length_a     10.46937
_cell_length_b     10.46937
_cell_length_c     12.87766
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1411.49094
_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 0.50000 0.21406 1.00000
  Rb2 Rb 0.00000 0.00000 0.71406 1.00000
  Rb3 Rb 0.50000 0.50000 0.78594 1.00000
  Rb4 Rb 0.00000 0.00000 0.28594 1.00000
  Np1 Np 0.00000 0.50000 0.25000 1.00000
  Np2 Np 0.50000 0.00000 0.75000 1.00000
  Np3 Np 0.50000 0.00000 0.25000 1.00000
  Np4 Np 0.00000 0.50000 0.75000 1.00000
  Np5 Np 0.61816 0.73629 0.50000 1.00000
  Np6 Np 0.38184 0.26371 0.50000 1.00000
  Np7 Np 0.88184 0.23629 0.00000 1.00000
  Np8 Np 0.11816 0.76371 0.00000 1.00000
  Np9 Np 0.73629 0.38184 0.50000 1.00000
  Np10 Np 0.26371 0.61816 0.50000 1.00000
  Np11 Np 0.23629 0.11816 0.00000 1.00000
  Np12 Np 0.76371 0.88184 0.00000 1.00000
  Au1 Au 0.93701 0.64972 0.50000 1.00000
  Au2 Au 0.06299 0.35028 0.50000 1.00000
  Au3 Au 0.56299 0.14972 0.00000 1.00000
  Au4 Au 0.43701 0.85028 0.00000 1.00000
  Au5 Au 0.64972 0.06299 0.50000 1.00000
  Au6 Au 0.35028 0.93701 0.50000 1.00000
  Au7 Au 0.14972 0.43701 0.00000 1.00000
  Au8 Au 0.85028 0.56299 0.00000 1.00000
  S1 S 0.77736 0.59062 0.36950 1.00000
  S2 S 0.22264 0.40938 0.36950 1.00000
  S3 S 0.72264 0.09062 0.86950 1.00000
  S4 S 0.27736 0.90938 0.86950 1.00000
  S5 S 0.59062 0.22264 0.36950 1.00000
  S6 S 0.40938 0.77736 0.36950 1.00000
  S7 S 0.09062 0.27736 0.86950 1.00000
  S8 S 0.90938 0.72264 0.86950 1.00000
  S9 S 0.22264 0.40938 0.63050 1.00000
  S10 S 0.77736 0.59062 0.63050 1.00000
  S11 S 0.27736 0.90938 0.13050 1.00000
  S12 S 0.72264 0.09062 0.13050 1.00000
  S13 S 0.40938 0.77736 0.63050 1.00000
  S14 S 0.59062 0.22264 0.63050 1.00000
  S15 S 0.90938 0.72264 0.13050 1.00000
  S16 S 0.09062 0.27736 0.13050 1.00000
  S17 S 0.58639 0.79190 0.13436 1.00000
  S18 S 0.41361 0.20810 0.13436 1.00000
  S19 S 0.91361 0.29190 0.63436 1.00000
  S20 S 0.08639 0.70810 0.63436 1.00000
  S21 S 0.79190 0.41361 0.13436 1.00000
  S22 S 0.20810 0.58639 0.13436 1.00000
  S23 S 0.29190 0.08639 0.63436 1.00000
  S24 S 0.70810 0.91361 0.63436 1.00000
  S25 S 0.41361 0.20810 0.86564 1.00000
  S26 S 0.58639 0.79190 0.86564 1.00000
  S27 S 0.08639 0.70810 0.36564 1.00000
  S28 S 0.91361 0.29190 0.36564 1.00000
  S29 S 0.20810 0.58639 0.86564 1.00000
  S30 S 0.79190 0.41361 0.86564 1.00000
  S31 S 0.70810 0.91361 0.36564 1.00000
  S32 S 0.29190 0.08639 0.36564 1.00000
  S33 S 0.50000 0.50000 0.50000 1.00000
  S34 S 0.00000 0.00000 0.00000 1.00000
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