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Np3BeS6

Alexandria ALEX

Alex-ID: agm006014338 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Np3BeS6
Alex-ID
agm006014338
元素数
3
位点数
20
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
433.85
ų
晶胞参数 a
6.3088
Å
晶胞参数 b
8.3805
Å
晶胞参数 c
8.3805
Å
α 角
101.72
°
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
Np3BeS6
Np
6.00 · 30.0%
Be
2.00 · 10.0%
S
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0741
eV/atom
形成能
-1.6814
eV/atom
校正后总能量
-168.2546
eV
原始总能量
-160.2931
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
51.2183
总磁矩
22.0000
μB

其他信息

原型 ID

AB3C6_42_spg36

分解产物

Np3S5 BeS

计算时间

2023-09-07 10:13:55

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: agm006014338).

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 agm006014338
data_agm006014338
_cell_length_a     6.30880
_cell_length_b     8.38051
_cell_length_c     8.38051
_cell_angle_alpha  101.71971
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       433.84853
_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
  Np1 Np 0.47930 0.92320 0.71966 1.00000
  Np2 Np 0.97930 0.71966 0.92320 1.00000
  Np3 Np 0.39720 0.39255 0.60745 1.00000
  Np4 Np 0.89720 0.60745 0.39255 1.00000
  Np5 Np 0.97930 0.07680 0.28034 1.00000
  Np6 Np 0.47930 0.28034 0.07680 1.00000
  Be1 Be 0.03252 0.19793 0.80207 1.00000
  Be2 Be 0.53252 0.80207 0.19793 1.00000
  S1 S 0.18973 0.68768 0.63357 1.00000
  S2 S 0.68973 0.63357 0.68768 1.00000
  S3 S 0.18318 0.42312 0.89865 1.00000
  S4 S 0.68318 0.89865 0.42312 1.00000
  S5 S 0.15822 0.04377 0.95623 1.00000
  S6 S 0.69299 0.21878 0.78122 1.00000
  S7 S 0.19299 0.78122 0.21878 1.00000
  S8 S 0.65822 0.95623 0.04377 1.00000
  S9 S 0.18318 0.10135 0.57688 1.00000
  S10 S 0.68318 0.57688 0.10135 1.00000
  S11 S 0.18973 0.36643 0.31232 1.00000
  S12 S 0.68973 0.31232 0.36643 1.00000
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