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NaPa(MnS3)2

Alexandria ALEX

Alex-ID: agm004959632 · 空间群: R3 (#146)

基础信息

化学式
NaPa(MnS3)2
Alex-ID
agm004959632
元素数
4
位点数
10
空间群
R3 (#146)
晶系
trigonal
体积
208.69
ų
晶胞参数 a
6.4920
Å
晶胞参数 b
6.4917
Å
晶胞参数 c
6.8388
Å
α 角
61.64
°
β 角
61.63
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
NaPa(MnS3)2
Na
1.00 · 10.0%
Pa
1.00 · 10.0%
Mn
2.00 · 20.0%
S
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0909
eV/atom
形成能
-1.3422
eV/atom
校正后总能量
-67.3437
eV
原始总能量
-63.3630
eV

电子结构

间接带隙
0.1403
eV
直接带隙
0.1486
eV
费米能级态密度
0.6486
总磁矩
8.0145
μB

其他信息

原型 ID

ABC2D6_266_spg146

分解产物

Mn2S3 NaPaS3

计算时间

2022-07-27 10:27:37.784311

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: agm004959632).

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 agm004959632
data_agm004959632
_cell_length_a     6.49204
_cell_length_b     6.49170
_cell_length_c     6.83880
_cell_angle_alpha  61.64329
_cell_angle_beta   61.62892
_cell_angle_gamma  59.99591
_cell_volume       208.68866
_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 0.79542 0.79549 0.61370 1.00000
  Pa1 Pa 0.31694 0.31681 0.04946 1.00000
  Mn1 Mn 0.51407 0.51413 0.45749 1.00000
  Mn2 Mn 0.00596 0.00585 0.98217 1.00000
  S1 S 0.63928 0.24672 0.23140 1.00000
  S2 S 0.24683 0.88241 0.23128 1.00000
  S3 S 0.88253 0.63936 0.23151 1.00000
  S4 S 0.34609 0.75233 0.73931 1.00000
  S5 S 0.75236 0.16230 0.73930 1.00000
  S6 S 0.16213 0.34619 0.73958 1.00000
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