导航

HEAS Data Platform · 材料科学计算数据库

Ba2NpS5

Alexandria ALEX

Alex-ID: agm005895367 · 空间群: Fmmm (#69)

基础信息

化学式
Ba2NpS5
Alex-ID
agm005895367
元素数
3
位点数
8
空间群
Fmmm (#69)
晶系
orthorhombic
体积
221.70
ų
晶胞参数 a
5.6011
Å
晶胞参数 b
5.7565
Å
晶胞参数 c
8.3535
Å
α 角
80.61
°
β 角
70.41
°
γ 角
60.89
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2NpS5
Ba
2.00 · 25.0%
Np
1.00 · 12.5%
S
5.00 · 62.5%

能量与稳定性

凸包上方能量
0.3554
eV/atom
形成能
-1.6440
eV/atom
校正后总能量
-50.5753
eV
原始总能量
-47.2580
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1758
eV
费米能级态密度
4.5442
总磁矩
0.9816
μB

其他信息

原型 ID

AB2C5_1151_spg69

分解产物

BaS3 Ba5(NpS4)3

计算时间

2023-09-05 09:10:08

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: agm005895367).

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 agm005895367
data_agm005895367
_cell_length_a     5.60108
_cell_length_b     5.75648
_cell_length_c     8.35351
_cell_angle_alpha  80.61306
_cell_angle_beta   70.41208
_cell_angle_gamma  60.88910
_cell_volume       221.69703
_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
  Ba1 Ba 0.81794 0.50000 0.86411 1.00000
  Ba2 Ba 0.18206 0.50000 0.13589 1.00000
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  S1 S 0.21549 0.81917 0.74984 1.00000
  S2 S 0.46534 0.81917 0.25016 1.00000
  S3 S 0.00000 0.50000 0.50000 1.00000
  S4 S 0.78451 0.18083 0.25016 1.00000
  S5 S 0.53466 0.18083 0.74984 1.00000
获取直接链接