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Na3Ce3NpS8

Alexandria ALEX

Alex-ID: agm004695348 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Na3Ce3NpS8
Alex-ID
agm004695348
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
389.04
ų
晶胞参数 a
8.2156
Å
晶胞参数 b
8.2162
Å
晶胞参数 c
8.1745
Å
α 角
120.19
°
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
Na3Ce3NpS8
Na
3.00 · 20.0%
Ce
3.00 · 20.0%
Np
1.00 · 6.7%
S
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0143
eV/atom
形成能
-2.0124
eV/atom
校正后总能量
-97.9056
eV
原始总能量
-92.5979
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
24.2497
总磁矩
6.0016
μB

其他信息

原型 ID

AB3C3D8_3_spg12

分解产物

Np2S3 Na19Ce11S30 Ce2S3 NaCeS2

计算时间

2023-02-09 01:24:39.573554

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: agm004695348).

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 agm004695348
data_agm004695348
_cell_length_a     8.21556
_cell_length_b     8.21623
_cell_length_c     8.17446
_cell_angle_alpha  120.19293
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99729
_cell_volume       389.04446
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.50000 0.00000 1.00000
  Na3 Na 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.50000 0.00000 0.50000 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  S1 S 0.25554 0.51108 0.26710 1.00000
  S2 S 0.74446 0.48892 0.73290 1.00000
  S3 S 0.76384 0.52769 0.27973 1.00000
  S4 S 0.23616 0.47231 0.72027 1.00000
  S5 S 0.76391 0.01550 0.27971 1.00000
  S6 S 0.23609 0.98450 0.72029 1.00000
  S7 S 0.25159 0.01550 0.27971 1.00000
  S8 S 0.74841 0.98450 0.72029 1.00000
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